[(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate

C17H32N2O3 — CID 167196751

IUPAC[(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
SMILESCC(C)OCCCC12CCCN1[C@H](COC(=O)N(C)C)CC2
InChIInChI=1S/C17H32N2O3/c1-14(2)21-12-6-9-17-8-5-11-19(17)15(7-10-17)13-22-16(20)18(3)4/h14-15H,5-13H2,1-4H3/t15-,17?/m0/s1
InChIKeyJZEZNFRJSKKVQL-MYJWUSKBSA-N
MW312.45 g/mol
LogP2.89
Rot. Bonds7

About [(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate

[(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate (PubChem CID 167196751) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is [(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
PubChem CID167196751
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name[(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
SMILESCC(C)OCCCC12CCCN1[C@H](COC(=O)N(C)C)CC2
InChIInChI=1S/C17H32N2O3/c1-14(2)21-12-6-9-17-8-5-11-19(17)15(7-10-17)13-22-16(20)18(3)4/h14-15H,5-13H2,1-4H3/t15-,17?/m0/s1
InChIKeyJZEZNFRJSKKVQL-MYJWUSKBSA-N
XLogP2.89
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?
The IUPAC name of [(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate (CID 167196751) is [(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate.
What is the SMILES notation for [(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?
The canonical SMILES for [(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate is CC(C)OCCCC12CCCN1[C@H](COC(=O)N(C)C)CC2.
What is the InChIKey of [(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?
The InChIKey is JZEZNFRJSKKVQL-MYJWUSKBSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-14(2)21-12-6-9-17-8-5-11-19(17)15(7-10-17)13-22-16(20)18(3)4/h14-15H,5-13H2,1-4H3/t15-,17?/m0/s1.
What are the key properties of [(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?
[(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate has a molecular weight of 312.45 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 167196751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).