(1-benzylpyrrolidin-2-yl)methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate

C20H23N3O4 — CID 45109367

IUPAC(1-benzylpyrrolidin-2-yl)methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
SMILESO=C(/C=C/c1ccco1)NNC(=O)OCC1CCCN1Cc1ccccc1
InChIInChI=1S/C20H23N3O4/c24-19(11-10-18-9-5-13-26-18)21-22-20(25)27-15-17-8-4-12-23(17)14-16-6-2-1-3-7-16/h1-3,5-7,9-11,13,17H,4,8,12,14-15H2,(H,21,24)(H,22,25)/b11-10+
InChIKeyOIMUOZKZYVWLFG-ZHACJKMWSA-N
MW369.42 g/mol
LogP2.71
Rot. Bonds6

About (1-benzylpyrrolidin-2-yl)methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate

(1-benzylpyrrolidin-2-yl)methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate (PubChem CID 45109367) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (1-benzylpyrrolidin-2-yl)methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate.

Molecular Properties

Compound Name(1-benzylpyrrolidin-2-yl)methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
PubChem CID45109367
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(1-benzylpyrrolidin-2-yl)methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
SMILESO=C(/C=C/c1ccco1)NNC(=O)OCC1CCCN1Cc1ccccc1
InChIInChI=1S/C20H23N3O4/c24-19(11-10-18-9-5-13-26-18)21-22-20(25)27-15-17-8-4-12-23(17)14-16-6-2-1-3-7-16/h1-3,5-7,9-11,13,17H,4,8,12,14-15H2,(H,21,24)(H,22,25)/b11-10+
InChIKeyOIMUOZKZYVWLFG-ZHACJKMWSA-N
XLogP2.71
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(furan-2-yl)-N-[(1-phenylpyrrolidin-2-yl)methyl]prop-2-enamide
CID 72719259
tert-butyl N-[3-(furan-2-yl)prop-2-enoylamino]carbamate
CID 4876281
tert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
CID 2543493
2-[4-(dimethylamino)phenyl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
CID 45109657
1-benzyl-2-(furan-2-ylmethyl)pyrrolidine
CID 44596412
2-naphthalen-2-yloxyethyl N-[3-(furan-2-yl)prop-2-enoylamino]carbamate
CID 6734368
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
CID 45109051
(E)-N-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-(furan-2-yl)prop-2-enamide
CID 95594085
N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 167927460
ethyl N-[(1-benzylpyrrolidine-2-carbonyl)amino]carbamate
CID 60579128
(E)-3-(furan-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 790283

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrrolidin-2-yl)methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate?
The IUPAC name of (1-benzylpyrrolidin-2-yl)methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate (CID 45109367) is (1-benzylpyrrolidin-2-yl)methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate.
What is the SMILES notation for (1-benzylpyrrolidin-2-yl)methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate?
The canonical SMILES for (1-benzylpyrrolidin-2-yl)methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate is O=C(/C=C/c1ccco1)NNC(=O)OCC1CCCN1Cc1ccccc1.
What is the InChIKey of (1-benzylpyrrolidin-2-yl)methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate?
The InChIKey is OIMUOZKZYVWLFG-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H23N3O4/c24-19(11-10-18-9-5-13-26-18)21-22-20(25)27-15-17-8-4-12-23(17)14-16-6-2-1-3-7-16/h1-3,5-7,9-11,13,17H,4,8,12,14-15H2,(H,21,24)(H,22,25)/b11-10+.
What are the key properties of (1-benzylpyrrolidin-2-yl)methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate?
(1-benzylpyrrolidin-2-yl)methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate has a molecular weight of 369.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrrolidin-2-yl)methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate is sourced from PubChem (CID 45109367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).