1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea

C16H29N3O2 — CID 109490230

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea
SMILESCC(C)CN1CCC[C@H]1CNC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H29N3O2/c1-12(2)10-19-7-3-4-15(19)9-17-16(21)18-14-6-5-13(8-14)11-20/h5-6,12-15,20H,3-4,7-11H2,1-2H3,(H2,17,18,21)/t13-,14+,15-/m0/s1
InChIKeyOMNDJVTWPYHAIW-ZNMIVQPWSA-N
MW295.43 g/mol
LogP1.34
Rot. Bonds6

About 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea (PubChem CID 109490230) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea
PubChem CID109490230
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea
SMILESCC(C)CN1CCC[C@H]1CNC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H29N3O2/c1-12(2)10-19-7-3-4-15(19)9-17-16(21)18-14-6-5-13(8-14)11-20/h5-6,12-15,20H,3-4,7-11H2,1-2H3,(H2,17,18,21)/t13-,14+,15-/m0/s1
InChIKeyOMNDJVTWPYHAIW-ZNMIVQPWSA-N
XLogP1.34
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-methylpiperidin-3-yl)methyl]urea
CID 111630982
1-(1-hydroxypentan-3-yl)-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea
CID 109499738
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea
CID 109499715
N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]propan-2-amine
CID 62579624
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
CID 97319331
5-iodo-N-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]thiophene-3-carboxamide
CID 71844646
2-methyl-N-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]propan-1-amine
CID 103880736
methyl 2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]acetate
CID 121006441
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630627
2-[1-(2-methylpropyl)pyrrolidin-2-yl]ethanol
CID 117028492
4,4-difluoro-N-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrrolidine-2-carboxamide
CID 120955151
N-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]cyclopentanamine
CID 103852150

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea (CID 109490230) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea is CC(C)CN1CCC[C@H]1CNC(=O)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea?
The InChIKey is OMNDJVTWPYHAIW-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-12(2)10-19-7-3-4-15(19)9-17-16(21)18-14-6-5-13(8-14)11-20/h5-6,12-15,20H,3-4,7-11H2,1-2H3,(H2,17,18,21)/t13-,14+,15-/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea has a molecular weight of 295.43 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 109490230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).