benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate

C17H21NO5 — CID 10980109

IUPACbenzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C=C[C@H]2NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2)22-14-12(8-9-13(19)15(14)23-17)18-16(20)21-10-11-6-4-3-5-7-11/h3-9,12-15,19H,10H2,1-2H3,(H,18,20)/t12-,13+,14+,15-/m1/s1
InChIKeyDPLQDGXQVGLRMM-CBBWQLFWSA-N
MW319.36 g/mol
LogP1.73
Rot. Bonds3

About benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate

benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate (PubChem CID 10980109) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
PubChem CID10980109
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namebenzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C=C[C@H]2NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2)22-14-12(8-9-13(19)15(14)23-17)18-16(20)21-10-11-6-4-3-5-7-11/h3-9,12-15,19H,10H2,1-2H3,(H,18,20)/t12-,13+,14+,15-/m1/s1
InChIKeyDPLQDGXQVGLRMM-CBBWQLFWSA-N
XLogP1.73
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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-[(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-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
benzyl N-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl)amino]carbamate
CID 22992070
methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 20614151
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-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate
CID 177448010
benzyl N-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 14526378
benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate
CID 102173031
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide
CID 10858189

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate?
The IUPAC name of benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate (CID 10980109) is benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate?
The canonical SMILES for benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C=C[C@H]2NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate?
The InChIKey is DPLQDGXQVGLRMM-CBBWQLFWSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2)22-14-12(8-9-13(19)15(14)23-17)18-16(20)21-10-11-6-4-3-5-7-11/h3-9,12-15,19H,10H2,1-2H3,(H,18,20)/t12-,13+,14+,15-/m1/s1.
What are the key properties of benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate?
benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate has a molecular weight of 319.36 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate is sourced from PubChem (CID 10980109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).