N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide

C17H22N2O3 — CID 167925784

IUPACN-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide
SMILESO=C1CC(C(=O)NC[C@H]2C[C@@H](O)CN2Cc2ccccc2)C1
InChIInChI=1S/C17H22N2O3/c20-15-6-13(7-15)17(22)18-9-14-8-16(21)11-19(14)10-12-4-2-1-3-5-12/h1-5,13-14,16,21H,6-11H2,(H,18,22)/t14-,16-/m1/s1
InChIKeyHFFKELBNWQKNKZ-GDBMZVCRSA-N
MW302.37 g/mol
LogP0.72
Rot. Bonds5

About N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide

N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide (PubChem CID 167925784) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide
PubChem CID167925784
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC NameN-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide
SMILESO=C1CC(C(=O)NC[C@H]2C[C@@H](O)CN2Cc2ccccc2)C1
InChIInChI=1S/C17H22N2O3/c20-15-6-13(7-15)17(22)18-9-14-8-16(21)11-19(14)10-12-4-2-1-3-5-12/h1-5,13-14,16,21H,6-11H2,(H,18,22)/t14-,16-/m1/s1
InChIKeyHFFKELBNWQKNKZ-GDBMZVCRSA-N
XLogP0.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-2-(cyclopropylamino)acetamide;hydrochloride
CID 110012487
N-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide
CID 99822735
N-[[(2S,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-hydroxy-4-methylbenzamide
CID 97069938
N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 110028208
(3R,5S)-1-benzyl-5-[[(4-methylcyclohexyl)amino]methyl]pyrrolidin-3-ol
CID 97078882
N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-1-methylcyclopropane-1-sulfonamide
CID 128574882
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-3-oxocyclobutane-1-carboxamide
CID 129402077
(3R,5R)-1-benzyl-5-(methoxymethyl)pyrrolidin-3-ol
CID 14117026
N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]pyridine-3-sulfonamide
CID 155959673
N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]propanamide
CID 124840859
1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol
CID 86786895
1-benzyl-N-(cyclopropylmethyl)aziridine-2-carboxamide
CID 5188811

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide?
The IUPAC name of N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide (CID 167925784) is N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide.
What is the SMILES notation for N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide?
The canonical SMILES for N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide is O=C1CC(C(=O)NC[C@H]2C[C@@H](O)CN2Cc2ccccc2)C1.
What is the InChIKey of N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide?
The InChIKey is HFFKELBNWQKNKZ-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-15-6-13(7-15)17(22)18-9-14-8-16(21)11-19(14)10-12-4-2-1-3-5-12/h1-5,13-14,16,21H,6-11H2,(H,18,22)/t14-,16-/m1/s1.
What are the key properties of N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide?
N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide is sourced from PubChem (CID 167925784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).