N-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide

C13H18N2O2 — CID 130204042

IUPACN-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide
SMILESO=CN[C@H]1CN(Cc2ccccc2)CC1CO
InChIInChI=1S/C13H18N2O2/c16-9-12-7-15(8-13(12)14-10-17)6-11-4-2-1-3-5-11/h1-5,10,12-13,16H,6-9H2,(H,14,17)/t12?,13-/m0/s1
InChIKeyYYDSITSMCSUMLI-ABLWVSNPSA-N
MW234.30 g/mol
LogP0.23
Rot. Bonds5

About N-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide

N-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide (PubChem CID 130204042) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide.

Molecular Properties

Compound NameN-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide
PubChem CID130204042
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide
SMILESO=CN[C@H]1CN(Cc2ccccc2)CC1CO
InChIInChI=1S/C13H18N2O2/c16-9-12-7-15(8-13(12)14-10-17)6-11-4-2-1-3-5-11/h1-5,10,12-13,16H,6-9H2,(H,14,17)/t12?,13-/m0/s1
InChIKeyYYDSITSMCSUMLI-ABLWVSNPSA-N
XLogP0.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-benzyl-4-(cyclopropylamino)pyrrolidin-3-yl]methanol
CID 83870823
(1-benzyl-4-methylpyrrolidin-3-yl)methanol
CID 18713552
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
[(3R,4S)-1-benzyl-4-(methylamino)piperidin-3-yl]methanol
CID 129426999
(3S,4S,5S)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline
CID 70297572
(3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline
CID 70294835
[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride
CID 89440832
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 110202444
1-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3-phenylurea
CID 98775527
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide
CID 110202451
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
[(3R,4S)-1-benzyl-3-(ethylamino)piperidin-4-yl]methanol
CID 97177578

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide?
The IUPAC name of N-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide (CID 130204042) is N-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide.
What is the SMILES notation for N-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide?
The canonical SMILES for N-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide is O=CN[C@H]1CN(Cc2ccccc2)CC1CO.
What is the InChIKey of N-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide?
The InChIKey is YYDSITSMCSUMLI-ABLWVSNPSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-9-12-7-15(8-13(12)14-10-17)6-11-4-2-1-3-5-11/h1-5,10,12-13,16H,6-9H2,(H,14,17)/t12?,13-/m0/s1.
What are the key properties of N-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide?
N-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide has a molecular weight of 234.30 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide is sourced from PubChem (CID 130204042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).