ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate

C17H21NO3 — CID 7302295

IUPACethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C17H21NO3/c1-2-21-17(20)12-5-7-14(8-6-12)18-16(19)15-10-11-3-4-13(15)9-11/h5-8,11,13,15H,2-4,9-10H2,1H3,(H,18,19)/t11-,13-,15-/m0/s1
InChIKeyXAWFFEGTAJKUAT-WHOFXGATSA-N
MW287.36 g/mol
LogP3.24
Rot. Bonds4

About ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate

ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate (PubChem CID 7302295) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
PubChem CID7302295
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C17H21NO3/c1-2-21-17(20)12-5-7-14(8-6-12)18-16(19)15-10-11-3-4-13(15)9-11/h5-8,11,13,15H,2-4,9-10H2,1H3,(H,18,19)/t11-,13-,15-/m0/s1
InChIKeyXAWFFEGTAJKUAT-WHOFXGATSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate
CID 3386849
(1R,2R,4S)-N-(4-ethoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 839866
(1S,2S,4S)-N-(4-ethoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7101788
(1R,2S)-N-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939209
(1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 6952943
ethyl 4-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143804
ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 6952567
(1R,2R)-N-(4-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939210
(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7371135
ethyl 4-[[2-(cyclopentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109132150
N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51261801
cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6939063

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate (CID 7302295) is ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
The InChIKey is XAWFFEGTAJKUAT-WHOFXGATSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-21-17(20)12-5-7-14(8-6-12)18-16(19)15-10-11-3-4-13(15)9-11/h5-8,11,13,15H,2-4,9-10H2,1H3,(H,18,19)/t11-,13-,15-/m0/s1.
What are the key properties of ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate has a molecular weight of 287.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate is sourced from PubChem (CID 7302295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).