(1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate

C21H24NO5- — CID 18390126

IUPAC(1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3CC[C@@H]2C3=C(C)C)cc1
InChIInChI=1S/C21H25NO5/c1-4-27-21(26)12-5-7-13(8-6-12)22-19(23)17-14-9-10-15(16(14)11(2)3)18(17)20(24)25/h5-8,14-15,17-18H,4,9-10H2,1-3H3,(H,22,23)(H,24,25)/p-1/t14-,15-,17-,18+/m1/s1
InChIKeyRASSOCXEEAYAHT-AHCXZYCDSA-M
MW370.43 g/mol
LogP2.16
Rot. Bonds5

About (1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate

(1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18390126) has the molecular formula C21H24NO5- and a molecular weight of 370.43 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18390126
Molecular FormulaC21H24NO5-
Molecular Weight370.43 g/mol
Exact Mass370.17
IUPAC Name(1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3CC[C@@H]2C3=C(C)C)cc1
InChIInChI=1S/C21H25NO5/c1-4-27-21(26)12-5-7-13(8-6-12)22-19(23)17-14-9-10-15(16(14)11(2)3)18(17)20(24)25/h5-8,14-15,17-18H,4,9-10H2,1-3H3,(H,22,23)(H,24,25)/p-1/t14-,15-,17-,18+/m1/s1
InChIKeyRASSOCXEEAYAHT-AHCXZYCDSA-M
XLogP2.16
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6779364
cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6939063
(1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 18555105
(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7371135
ethyl 4-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143804
16-[(4-ethoxycarbonylphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 3764153
(1R,2S,3R,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11894830
(1S,2S,3S,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 19181230
ethyl 4-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 60647219
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate
CID 120782848
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate (CID 18390126) is (1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3CC[C@@H]2C3=C(C)C)cc1.
What is the InChIKey of (1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RASSOCXEEAYAHT-AHCXZYCDSA-M. The full InChI is InChI=1S/C21H25NO5/c1-4-27-21(26)12-5-7-13(8-6-12)22-19(23)17-14-9-10-15(16(14)11(2)3)18(17)20(24)25/h5-8,14-15,17-18H,4,9-10H2,1-3H3,(H,22,23)(H,24,25)/p-1/t14-,15-,17-,18+/m1/s1.
What are the key properties of (1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
(1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18390126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).