trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate

C15H20N2O3 — CID 97053849

IUPACtrans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCCC[C@@H]1NC(=O)c1cccnc1
InChIInChI=1S/C15H20N2O3/c1-20-15(19)12-7-3-2-4-8-13(12)17-14(18)11-6-5-9-16-10-11/h5-6,9-10,12-13H,2-4,7-8H2,1H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyRTJQRCKRTOBGDU-STQMWFEESA-N
MW276.34 g/mol
LogP1.93
Rot. Bonds3

About trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate

trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate (PubChem CID 97053849) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate
PubChem CID97053849
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nametrans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCCC[C@@H]1NC(=O)c1cccnc1
InChIInChI=1S/C15H20N2O3/c1-20-15(19)12-7-3-2-4-8-13(12)17-14(18)11-6-5-9-16-10-11/h5-6,9-10,12-13H,2-4,7-8H2,1H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyRTJQRCKRTOBGDU-STQMWFEESA-N
XLogP1.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylic acid
CID 75356428
trans-(1R,2R)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylic acid
CID 97161380
N-(2-methylcyclohexyl)pyridine-3-carboxamide
CID 11841361
N-cyclopentylpyridine-3-carboxamide
CID 805532
methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate
CID 75440536
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]pyridine-3-carboxamide
CID 125073491
cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate
CID 97002361
N-(2-amino-5-bromocyclohexyl)pyridine-3-carboxamide
CID 142751130
N-(2-chloro-6-methylcyclohexyl)pyridine-3-carboxamide
CID 174596243
cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate
CID 97053856
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate
CID 97029827

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate (CID 97053849) is trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate is COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)c1cccnc1.
What is the InChIKey of trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate?
The InChIKey is RTJQRCKRTOBGDU-STQMWFEESA-N. The full InChI is InChI=1S/C15H20N2O3/c1-20-15(19)12-7-3-2-4-8-13(12)17-14(18)11-6-5-9-16-10-11/h5-6,9-10,12-13H,2-4,7-8H2,1H3,(H,17,18)/t12-,13-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate?
trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate is sourced from PubChem (CID 97053849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).