methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate

C17H21NO3 — CID 98434592

IUPACmethyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C17H21NO3/c1-10-3-5-13(17(20)21-2)9-15(10)18-16(19)14-8-11-4-6-12(14)7-11/h3,5,9,11-12,14H,4,6-8H2,1-2H3,(H,18,19)/t11-,12-,14-/m0/s1
InChIKeyOCJMIHMMIDWUTA-OBJOEFQTSA-N
MW287.36 g/mol
LogP3.16
Rot. Bonds3

About methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate

methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate (PubChem CID 98434592) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate
PubChem CID98434592
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C17H21NO3/c1-10-3-5-13(17(20)21-2)9-15(10)18-16(19)14-8-11-4-6-12(14)7-11/h3,5,9,11-12,14H,4,6-8H2,1-2H3,(H,18,19)/t11-,12-,14-/m0/s1
InChIKeyOCJMIHMMIDWUTA-OBJOEFQTSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 76935561
methyl 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-4-methylbenzoate
CID 100593319
(1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98210206
(1R,2R,4S)-N-(2-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11878067
(1S,2S,4S)-N-(2-methyl-5-sulfamoylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7079751
3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid
CID 107812376
methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride
CID 120616964
methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate
CID 7920453
N-(4-fluoro-2-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 47024485
ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 7302295
(1R,2R,4R)-N-(3-chloro-4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 51027350
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate (CID 98434592) is methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)c1.
What is the InChIKey of methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate?
The InChIKey is OCJMIHMMIDWUTA-OBJOEFQTSA-N. The full InChI is InChI=1S/C17H21NO3/c1-10-3-5-13(17(20)21-2)9-15(10)18-16(19)14-8-11-4-6-12(14)7-11/h3,5,9,11-12,14H,4,6-8H2,1-2H3,(H,18,19)/t11-,12-,14-/m0/s1.
What are the key properties of methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate?
methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate has a molecular weight of 287.36 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate is sourced from PubChem (CID 98434592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).