propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate

C18H23NO3 — CID 3386849

IUPACpropyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C18H23NO3/c1-2-9-22-18(21)13-5-7-15(8-6-13)19-17(20)16-11-12-3-4-14(16)10-12/h5-8,12,14,16H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyLWIPLFYFFUXJAX-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.63
Rot. Bonds5

About propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate

propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate (PubChem CID 3386849) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate.

Molecular Properties

Compound Namepropyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate
PubChem CID3386849
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namepropyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C18H23NO3/c1-2-9-22-18(21)13-5-7-15(8-6-13)19-17(20)16-11-12-3-4-14(16)10-12/h5-8,12,14,16H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyLWIPLFYFFUXJAX-UHFFFAOYSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 7302295
cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 23013499
(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
(1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 6952943
(1S,2S,4S)-N-(4-butylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7102723
(1R,2S)-N-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939209
(1R,2R)-N-(4-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939210
N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51261801
(1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 7111802
N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 114310290
N-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 60802889

Frequently Asked Questions

What is the IUPAC name of propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate?
The IUPAC name of propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate (CID 3386849) is propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate.
What is the SMILES notation for propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate?
The canonical SMILES for propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate is CCCOC(=O)c1ccc(NC(=O)C2CC3CCC2C3)cc1.
What is the InChIKey of propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate?
The InChIKey is LWIPLFYFFUXJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-9-22-18(21)13-5-7-15(8-6-13)19-17(20)16-11-12-3-4-14(16)10-12/h5-8,12,14,16H,2-4,9-11H2,1H3,(H,19,20).
What are the key properties of propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate?
propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate has a molecular weight of 301.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate is sourced from PubChem (CID 3386849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).