[1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate

C27H41ClN2O6 — CID 11678518

IUPAC[1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate
SMILESCCCCCCCO[C@H]1O[C@H](C(CN2CCCC2)OC(=O)Nc2ccc(Cl)cc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C27H41ClN2O6/c1-4-5-6-7-10-17-32-25-24-23(35-27(2,3)36-24)22(34-25)21(18-30-15-8-9-16-30)33-26(31)29-20-13-11-19(28)12-14-20/h11-14,21-25H,4-10,15-18H2,1-3H3,(H,29,31)/t21?,22-,23+,24+,25+/m1/s1
InChIKeyOPTKMNARZQFLMT-MGRZVDMVSA-N
MW525.09 g/mol
LogP5.58
Rot. Bonds12

About [1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate

[1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate (PubChem CID 11678518) has the molecular formula C27H41ClN2O6 and a molecular weight of 525.09 g/mol. Its IUPAC name is [1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate
PubChem CID11678518
Molecular FormulaC27H41ClN2O6
Molecular Weight525.09 g/mol
Exact Mass524.27
IUPAC Name[1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate
SMILESCCCCCCCO[C@H]1O[C@H](C(CN2CCCC2)OC(=O)Nc2ccc(Cl)cc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C27H41ClN2O6/c1-4-5-6-7-10-17-32-25-24-23(35-27(2,3)36-24)22(34-25)21(18-30-15-8-9-16-30)33-26(31)29-20-13-11-19(28)12-14-20/h11-14,21-25H,4-10,15-18H2,1-3H3,(H,29,31)/t21?,22-,23+,24+,25+/m1/s1
InChIKeyOPTKMNARZQFLMT-MGRZVDMVSA-N
XLogP5.58
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.09
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate?
The IUPAC name of [1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate (CID 11678518) is [1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate is CCCCCCCO[C@H]1O[C@H](C(CN2CCCC2)OC(=O)Nc2ccc(Cl)cc2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate?
The InChIKey is OPTKMNARZQFLMT-MGRZVDMVSA-N. The full InChI is InChI=1S/C27H41ClN2O6/c1-4-5-6-7-10-17-32-25-24-23(35-27(2,3)36-24)22(34-25)21(18-30-15-8-9-16-30)33-26(31)29-20-13-11-19(28)12-14-20/h11-14,21-25H,4-10,15-18H2,1-3H3,(H,29,31)/t21?,22-,23+,24+,25+/m1/s1.
What are the key properties of [1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate?
[1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate has a molecular weight of 525.09 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 11678518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).