(3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate

C24H32N2O12 — CID 169424718

IUPAC(3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
SMILESN[C@@H]1C[C@H](OCCO)[C@H]2OC(=O)O[C@H]21.O=C(N[C@@H]1C[C@H](OCCO)[C@H]2OC(=O)O[C@H]21)OCc1ccccc1
InChIInChI=1S/C16H19NO7.C8H13NO5/c18-6-7-21-12-8-11(13-14(12)24-16(20)23-13)17-15(19)22-9-10-4-2-1-3-5-10;9-4-3-5(12-2-1-10)7-6(4)13-8(11)14-7/h1-5,11-14,18H,6-9H2,(H,17,19);4-7,10H,1-3,9H2/t11-,12+,13+,14-;4-,5+,6+,7-/m11/s1
InChIKeyDGJCXVNKVGJXRW-NXJSXJFXSA-N
MW540.52 g/mol
LogP-0.03
Rot. Bonds9

About (3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate

(3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate (PubChem CID 169424718) has the molecular formula C24H32N2O12 and a molecular weight of 540.52 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
PubChem CID169424718
Molecular FormulaC24H32N2O12
Molecular Weight540.52 g/mol
Exact Mass540.20
IUPAC Name(3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
SMILESN[C@@H]1C[C@H](OCCO)[C@H]2OC(=O)O[C@H]21.O=C(N[C@@H]1C[C@H](OCCO)[C@H]2OC(=O)O[C@H]21)OCc1ccccc1
InChIInChI=1S/C16H19NO7.C8H13NO5/c18-6-7-21-12-8-11(13-14(12)24-16(20)23-13)17-15(19)22-9-10-4-2-1-3-5-10;9-4-3-5(12-2-1-10)7-6(4)13-8(11)14-7/h1-5,11-14,18H,6-9H2,(H,17,19);4-7,10H,1-3,9H2/t11-,12+,13+,14-;4-,5+,6+,7-/m11/s1
InChIKeyDGJCXVNKVGJXRW-NXJSXJFXSA-N
XLogP-0.03
TPSA194.33 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate
CID 123599034
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(3R,4S)-4-aminooxolan-3-yl]carbamate
CID 121451593
benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate
CID 76833271
benzyl N-[(1R,2R,4S,5S)-4-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]carbamate
CID 101208445
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]carbamate
CID 58570898
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147
benzyl N-[4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 14423415

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The IUPAC name of (3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate (CID 169424718) is (3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate.
What is the SMILES notation for (3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The canonical SMILES for (3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate is N[C@@H]1C[C@H](OCCO)[C@H]2OC(=O)O[C@H]21.O=C(N[C@@H]1C[C@H](OCCO)[C@H]2OC(=O)O[C@H]21)OCc1ccccc1.
What is the InChIKey of (3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The InChIKey is DGJCXVNKVGJXRW-NXJSXJFXSA-N. The full InChI is InChI=1S/C16H19NO7.C8H13NO5/c18-6-7-21-12-8-11(13-14(12)24-16(20)23-13)17-15(19)22-9-10-4-2-1-3-5-10;9-4-3-5(12-2-1-10)7-6(4)13-8(11)14-7/h1-5,11-14,18H,6-9H2,(H,17,19);4-7,10H,1-3,9H2/t11-,12+,13+,14-;4-,5+,6+,7-/m11/s1.
What are the key properties of (3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
(3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate has a molecular weight of 540.52 g/mol, XLogP of -0.03, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-6-amino-4-(2-hydroxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one;benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate is sourced from PubChem (CID 169424718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).