benzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate

C17H25N3O3 — CID 67665184

IUPACbenzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate
SMILESCCCC(=O)N(CC1CCCN1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25N3O3/c1-2-7-16(21)20(12-15-10-6-11-18-15)19-17(22)23-13-14-8-4-3-5-9-14/h3-5,8-9,15,18H,2,6-7,10-13H2,1H3,(H,19,22)
InChIKeyUAHQHRBNBAXWSM-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.21
Rot. Bonds6

About benzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate

benzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate (PubChem CID 67665184) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is benzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate.

Molecular Properties

Compound Namebenzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate
PubChem CID67665184
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Namebenzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate
SMILESCCCC(=O)N(CC1CCCN1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25N3O3/c1-2-7-16(21)20(12-15-10-6-11-18-15)19-17(22)23-13-14-8-4-3-5-9-14/h3-5,8-9,15,18H,2,6-7,10-13H2,1H3,(H,19,22)
InChIKeyUAHQHRBNBAXWSM-UHFFFAOYSA-N
XLogP2.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
CID 96555664
benzyl N-ethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 66569368
benzyl 3-[(2S)-pyrrolidin-2-yl]propanoate
CID 58375773
benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride
CID 158388388
benzyl N-[[(2R)-piperidin-2-yl]methyl]-N-(trifluoromethyl)carbamate
CID 97168559
benzyl N-(2-phenylpiperidin-3-yl)carbamate
CID 21197254
benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid
CID 66658752
benzyl-[[(2R)-pyrrolidin-2-yl]methyl]carbamic acid
CID 66658800
benzyl N-[2-hydroxy-4-methyl-1-oxo-1-[(2S)-pyrrolidin-2-yl]pentan-3-yl]carbamate
CID 154362840
benzyl N-[methyl(propyl)amino]carbamate
CID 138546931
N-cyclopropyl-4-phenyl-N-(pyrrolidin-2-ylmethyl)butanamide
CID 104974179
2-phenyl-N-(piperidin-2-ylmethyl)-N-propan-2-ylacetamide
CID 106626684

Frequently Asked Questions

What is the IUPAC name of benzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate?
The IUPAC name of benzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate (CID 67665184) is benzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate.
What is the SMILES notation for benzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate?
The canonical SMILES for benzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate is CCCC(=O)N(CC1CCCN1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate?
The InChIKey is UAHQHRBNBAXWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-2-7-16(21)20(12-15-10-6-11-18-15)19-17(22)23-13-14-8-4-3-5-9-14/h3-5,8-9,15,18H,2,6-7,10-13H2,1H3,(H,19,22).
What are the key properties of benzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate?
benzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate has a molecular weight of 319.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate is sourced from PubChem (CID 67665184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).