N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide

C13H17ClN2O2 — CID 111440705

IUPACN-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)N1CCC(CO)C1
InChIInChI=1S/C13H17ClN2O2/c14-12-3-1-10(2-4-12)7-15-13(18)16-6-5-11(8-16)9-17/h1-4,11,17H,5-9H2,(H,15,18)
InChIKeyNSURICFOCVFOCS-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.86
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide

N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 111440705) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID111440705
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC NameN-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)N1CCC(CO)C1
InChIInChI=1S/C13H17ClN2O2/c14-12-3-1-10(2-4-12)7-15-13(18)16-6-5-11(8-16)9-17/h1-4,11,17H,5-9H2,(H,15,18)
InChIKeyNSURICFOCVFOCS-UHFFFAOYSA-N
XLogP1.86
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-N-[(4-chlorophenyl)methyl]-3,4-dihydroxypiperidine-1-carboxamide
CID 56909428
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443905
N-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443750
N-[(4-cyclohexyloxyphenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443943
N-[(4-chlorophenyl)methyl]-3-(methoxymethyl)piperidine-1-carboxamide
CID 90505510
3-(hydroxymethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 111443773
N-[(4-chlorophenyl)methyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 111543820
N-[(4-tert-butylphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110910288
N-[2-(4-chlorophenoxy)propyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111509002
3-(2-aminoethyl)-N-benzylpyrrolidine-1-carboxamide
CID 107654576
3-(hydroxymethyl)-N-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide
CID 110922235
N-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108899252

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 111440705) is N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(NCc1ccc(Cl)cc1)N1CCC(CO)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is NSURICFOCVFOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c14-12-3-1-10(2-4-12)7-15-13(18)16-6-5-11(8-16)9-17/h1-4,11,17H,5-9H2,(H,15,18).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 268.74 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111440705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).