1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea

C17H23N3O4 — CID 124611037

IUPAC1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea
SMILESO=C(NCc1ccccc1[N+](=O)[O-])N[C@H]1CCOC2(CCCC2)C1
InChIInChI=1S/C17H23N3O4/c21-16(18-12-13-5-1-2-6-15(13)20(22)23)19-14-7-10-24-17(11-14)8-3-4-9-17/h1-2,5-6,14H,3-4,7-12H2,(H2,18,19,21)/t14-/m0/s1
InChIKeyUFIIEWNDGQJVKY-AWEZNQCLSA-N
MW333.39 g/mol
LogP2.89
Rot. Bonds4

About 1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea

1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea (PubChem CID 124611037) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea
PubChem CID124611037
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea
SMILESO=C(NCc1ccccc1[N+](=O)[O-])N[C@H]1CCOC2(CCCC2)C1
InChIInChI=1S/C17H23N3O4/c21-16(18-12-13-5-1-2-6-15(13)20(22)23)19-14-7-10-24-17(11-14)8-3-4-9-17/h1-2,5-6,14H,3-4,7-12H2,(H2,18,19,21)/t14-/m0/s1
InChIKeyUFIIEWNDGQJVKY-AWEZNQCLSA-N
XLogP2.89
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377777
1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea
CID 97235497
1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea
CID 98559377
(2S)-2-hydroxy-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-phenylacetamide
CID 97235901
2-[(2-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63099902
1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97235565
(2-nitrophenyl)methylcarbamic acid
CID 18621803
N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133378052
N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377759
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97085294
methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate
CID 133377630
1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea
CID 97234998

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea?
The IUPAC name of 1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea (CID 124611037) is 1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea.
What is the SMILES notation for 1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea?
The canonical SMILES for 1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea is O=C(NCc1ccccc1[N+](=O)[O-])N[C@H]1CCOC2(CCCC2)C1.
What is the InChIKey of 1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea?
The InChIKey is UFIIEWNDGQJVKY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O4/c21-16(18-12-13-5-1-2-6-15(13)20(22)23)19-14-7-10-24-17(11-14)8-3-4-9-17/h1-2,5-6,14H,3-4,7-12H2,(H2,18,19,21)/t14-/m0/s1.
What are the key properties of 1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea?
1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea has a molecular weight of 333.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea is sourced from PubChem (CID 124611037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).