benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate

C17H23NO5 — CID 76833271

IUPACbenzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate
SMILESCC1(C)OC2C(CO)CC(NC(=O)OCc3ccccc3)C2O1
InChIInChI=1S/C17H23NO5/c1-17(2)22-14-12(9-19)8-13(15(14)23-17)18-16(20)21-10-11-6-4-3-5-7-11/h3-7,12-15,19H,8-10H2,1-2H3,(H,18,20)
InChIKeyOOIRONNRLRDDCE-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.81
Rot. Bonds4

About benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate

benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate (PubChem CID 76833271) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate
PubChem CID76833271
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namebenzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate
SMILESCC1(C)OC2C(CO)CC(NC(=O)OCc3ccccc3)C2O1
InChIInChI=1S/C17H23NO5/c1-17(2)22-14-12(9-19)8-13(15(14)23-17)18-16(20)21-10-11-6-4-3-5-7-11/h3-7,12-15,19H,8-10H2,1-2H3,(H,18,20)
InChIKeyOOIRONNRLRDDCE-UHFFFAOYSA-N
XLogP1.81
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(3aR,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 126627105
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,4S,5S)-4-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]carbamate
CID 101208445
benzyl N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]carbamate
CID 58570898
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(3aS,7S,8aS)-5-hydroxy-2,2-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxol-7-yl]carbamate
CID 10314893
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
CID 10980109
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 14526378
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate?
The IUPAC name of benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate (CID 76833271) is benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate.
What is the SMILES notation for benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate?
The canonical SMILES for benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate is CC1(C)OC2C(CO)CC(NC(=O)OCc3ccccc3)C2O1.
What is the InChIKey of benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate?
The InChIKey is OOIRONNRLRDDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2)22-14-12(9-19)8-13(15(14)23-17)18-16(20)21-10-11-6-4-3-5-7-11/h3-7,12-15,19H,8-10H2,1-2H3,(H,18,20).
What are the key properties of benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate?
benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate has a molecular weight of 321.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate is sourced from PubChem (CID 76833271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).