benzyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate

C18H27N3O3 — CID 44560825

IUPACbenzyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C18H27N3O3/c19-16(17(22)21-12-6-7-13-21)10-4-5-11-20-18(23)24-14-15-8-2-1-3-9-15/h1-3,8-9,16H,4-7,10-14,19H2,(H,20,23)/t16-/m0/s1
InChIKeyQUCGMGPKIXAWPQ-INIZCTEOSA-N
MW333.43 g/mol
LogP2.03
Rot. Bonds8

About benzyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate

benzyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate (PubChem CID 44560825) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is benzyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate
PubChem CID44560825
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namebenzyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C18H27N3O3/c19-16(17(22)21-12-6-7-13-21)10-4-5-11-20-18(23)24-14-15-8-2-1-3-9-15/h1-3,8-9,16H,4-7,10-14,19H2,(H,20,23)/t16-/m0/s1
InChIKeyQUCGMGPKIXAWPQ-INIZCTEOSA-N
XLogP2.03
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
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 benzyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate (CID 44560825) is benzyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate is N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of benzyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate?
The InChIKey is QUCGMGPKIXAWPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O3/c19-16(17(22)21-12-6-7-13-21)10-4-5-11-20-18(23)24-14-15-8-2-1-3-9-15/h1-3,8-9,16H,4-7,10-14,19H2,(H,20,23)/t16-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate?
benzyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate has a molecular weight of 333.43 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate is sourced from PubChem (CID 44560825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).