benzyl N-(cyanomethyl)-N-(4-pyrrolidin-1-ylbutyl)carbamate

C18H25N3O2 — CID 46881923

IUPACbenzyl N-(cyanomethyl)-N-(4-pyrrolidin-1-ylbutyl)carbamate
SMILESN#CCN(CCCCN1CCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25N3O2/c19-10-15-21(14-7-6-13-20-11-4-5-12-20)18(22)23-16-17-8-2-1-3-9-17/h1-3,8-9H,4-7,11-16H2
InChIKeyOYWRMBMPMZEGKP-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.02
Rot. Bonds8

About benzyl N-(cyanomethyl)-N-(4-pyrrolidin-1-ylbutyl)carbamate

benzyl N-(cyanomethyl)-N-(4-pyrrolidin-1-ylbutyl)carbamate (PubChem CID 46881923) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is benzyl N-(cyanomethyl)-N-(4-pyrrolidin-1-ylbutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(cyanomethyl)-N-(4-pyrrolidin-1-ylbutyl)carbamate
PubChem CID46881923
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Namebenzyl N-(cyanomethyl)-N-(4-pyrrolidin-1-ylbutyl)carbamate
SMILESN#CCN(CCCCN1CCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25N3O2/c19-10-15-21(14-7-6-13-20-11-4-5-12-20)18(22)23-16-17-8-2-1-3-9-17/h1-3,8-9H,4-7,11-16H2
InChIKeyOYWRMBMPMZEGKP-UHFFFAOYSA-N
XLogP3.02
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(cyanomethyl)-N-(4-pyrrolidin-1-ylbutyl)carbamate?
The IUPAC name of benzyl N-(cyanomethyl)-N-(4-pyrrolidin-1-ylbutyl)carbamate (CID 46881923) is benzyl N-(cyanomethyl)-N-(4-pyrrolidin-1-ylbutyl)carbamate.
What is the SMILES notation for benzyl N-(cyanomethyl)-N-(4-pyrrolidin-1-ylbutyl)carbamate?
The canonical SMILES for benzyl N-(cyanomethyl)-N-(4-pyrrolidin-1-ylbutyl)carbamate is N#CCN(CCCCN1CCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(cyanomethyl)-N-(4-pyrrolidin-1-ylbutyl)carbamate?
The InChIKey is OYWRMBMPMZEGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c19-10-15-21(14-7-6-13-20-11-4-5-12-20)18(22)23-16-17-8-2-1-3-9-17/h1-3,8-9H,4-7,11-16H2.
What are the key properties of benzyl N-(cyanomethyl)-N-(4-pyrrolidin-1-ylbutyl)carbamate?
benzyl N-(cyanomethyl)-N-(4-pyrrolidin-1-ylbutyl)carbamate has a molecular weight of 315.42 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(cyanomethyl)-N-(4-pyrrolidin-1-ylbutyl)carbamate is sourced from PubChem (CID 46881923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).