1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(3-nitrophenyl)propyl]urea

C16H21N3O4 — CID 111795214

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(3-nitrophenyl)propyl]urea
SMILESCCC(NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O4/c1-2-15(12-4-3-5-14(9-12)19(22)23)18-16(21)17-13-7-6-11(8-13)10-20/h3-7,9,11,13,15,20H,2,8,10H2,1H3,(H2,17,18,21)/t11-,13+,15?/m0/s1
InChIKeyJJQADEFZZPLQGU-OZDYYWIQSA-N
MW319.36 g/mol
LogP2.28
Rot. Bonds6

About 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(3-nitrophenyl)propyl]urea

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(3-nitrophenyl)propyl]urea (PubChem CID 111795214) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(3-nitrophenyl)propyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(3-nitrophenyl)propyl]urea
PubChem CID111795214
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(3-nitrophenyl)propyl]urea
SMILESCCC(NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O4/c1-2-15(12-4-3-5-14(9-12)19(22)23)18-16(21)17-13-7-6-11(8-13)10-20/h3-7,9,11,13,15,20H,2,8,10H2,1H3,(H2,17,18,21)/t11-,13+,15?/m0/s1
InChIKeyJJQADEFZZPLQGU-OZDYYWIQSA-N
XLogP2.28
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R,4S)-4-[[(1R)-1-(3-nitrophenyl)propyl]amino]cyclopent-2-en-1-yl]methanol
CID 99853716
4-hydroxy-N-[1-(3-nitrophenyl)propyl]benzamide
CID 11392415
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
(1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129378451
4-amino-N-[1-(3-nitrophenyl)propyl]butanamide
CID 119342113
3-amino-N-[1-(3-nitrophenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119952385
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methyl-1,3-thiazol-2-yl)propyl]urea
CID 111630943
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea
CID 109398812
2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 103935771
N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119815921
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1-pyridin-4-ylethyl)urea
CID 111630344

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(3-nitrophenyl)propyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(3-nitrophenyl)propyl]urea (CID 111795214) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(3-nitrophenyl)propyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(3-nitrophenyl)propyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(3-nitrophenyl)propyl]urea is CCC(NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(3-nitrophenyl)propyl]urea?
The InChIKey is JJQADEFZZPLQGU-OZDYYWIQSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-2-15(12-4-3-5-14(9-12)19(22)23)18-16(21)17-13-7-6-11(8-13)10-20/h3-7,9,11,13,15,20H,2,8,10H2,1H3,(H2,17,18,21)/t11-,13+,15?/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(3-nitrophenyl)propyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(3-nitrophenyl)propyl]urea has a molecular weight of 319.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(3-nitrophenyl)propyl]urea is sourced from PubChem (CID 111795214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).