1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea

C17H23N3O4 — CID 98301037

IUPAC1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C17H23N3O4/c1-10(14-8-11-3-4-12(14)7-11)18-17(21)19-15-6-5-13(20(22)23)9-16(15)24-2/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H2,18,19,21)/t10-,11-,12-,14+/m1/s1
InChIKeyMNJBBQYAQVCCMN-BYNQJWBRSA-N
MW333.39 g/mol
LogP3.55
Rot. Bonds5

About 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea

1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea (PubChem CID 98301037) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea
PubChem CID98301037
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C17H23N3O4/c1-10(14-8-11-3-4-12(14)7-11)18-17(21)19-15-6-5-13(20(22)23)9-16(15)24-2/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H2,18,19,21)/t10-,11-,12-,14+/m1/s1
InChIKeyMNJBBQYAQVCCMN-BYNQJWBRSA-N
XLogP3.55
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.55
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'}

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Related Compounds

1-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxyphenyl)urea
CID 98159873
(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
CID 62881546
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloro-5-nitrobenzamide
CID 98258780
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide
CID 98271867
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxy-3-nitrobenzamide
CID 129376617
(2R)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-nitrophenoxy)propanamide
CID 98310942
1-cyclopropyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108887567
2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 98606003
1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886341
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 98266301
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4989628
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,3-dimethylphenyl)urea
CID 6465340

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea?
The IUPAC name of 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea (CID 98301037) is 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea.
What is the SMILES notation for 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea?
The canonical SMILES for 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea is COc1cc([N+](=O)[O-])ccc1NC(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea?
The InChIKey is MNJBBQYAQVCCMN-BYNQJWBRSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-10(14-8-11-3-4-12(14)7-11)18-17(21)19-15-6-5-13(20(22)23)9-16(15)24-2/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H2,18,19,21)/t10-,11-,12-,14+/m1/s1.
What are the key properties of 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea?
1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea has a molecular weight of 333.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea is sourced from PubChem (CID 98301037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).