1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea

C16H25N3O2 — CID 99108818

IUPAC1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
SMILESC[C@@H](CO)NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@@H]1C
InChIInChI=1S/C16H25N3O2/c1-12-8-19(9-14-6-4-3-5-7-14)10-15(12)18-16(21)17-13(2)11-20/h3-7,12-13,15,20H,8-11H2,1-2H3,(H2,17,18,21)/t12-,13-,15+/m0/s1
InChIKeyPMYTZFJRKYSLSV-KCQAQPDRSA-N
MW291.40 g/mol
LogP1.19
Rot. Bonds5

About 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea

1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea (PubChem CID 99108818) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea.

Molecular Properties

Compound Name1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
PubChem CID99108818
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
SMILESC[C@@H](CO)NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@@H]1C
InChIInChI=1S/C16H25N3O2/c1-12-8-19(9-14-6-4-3-5-7-14)10-15(12)18-16(21)17-13(2)11-20/h3-7,12-13,15,20H,8-11H2,1-2H3,(H2,17,18,21)/t12-,13-,15+/m0/s1
InChIKeyPMYTZFJRKYSLSV-KCQAQPDRSA-N
XLogP1.19
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 124829423
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 124868966
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 124868965
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1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea
CID 124738956
4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122010099
N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429508
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429507
3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea
CID 98889493

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea?
The IUPAC name of 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea (CID 99108818) is 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea.
What is the SMILES notation for 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea?
The canonical SMILES for 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea is C[C@@H](CO)NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@@H]1C.
What is the InChIKey of 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea?
The InChIKey is PMYTZFJRKYSLSV-KCQAQPDRSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-8-19(9-14-6-4-3-5-7-14)10-15(12)18-16(21)17-13(2)11-20/h3-7,12-13,15,20H,8-11H2,1-2H3,(H2,17,18,21)/t12-,13-,15+/m0/s1.
What are the key properties of 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea?
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea has a molecular weight of 291.40 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea is sourced from PubChem (CID 99108818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).