methyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate

C22H32N2O4 — CID 126465358

IUPACmethyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2OC)CN1C1CCCCCCC1
InChIInChI=1S/C22H32N2O4/c1-27-20-13-9-8-12-18(20)21(25)23-16-14-19(22(26)28-2)24(15-16)17-10-6-4-3-5-7-11-17/h8-9,12-13,16-17,19H,3-7,10-11,14-15H2,1-2H3,(H,23,25)/t16-,19-/m0/s1
InChIKeyZJGVPXNCXAWOMS-LPHOPBHVSA-N
MW388.51 g/mol
LogP3.15
Rot. Bonds5

About methyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate

methyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate (PubChem CID 126465358) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate
PubChem CID126465358
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Namemethyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2OC)CN1C1CCCCCCC1
InChIInChI=1S/C22H32N2O4/c1-27-20-13-9-8-12-18(20)21(25)23-16-14-19(22(26)28-2)24(15-16)17-10-6-4-3-5-7-11-17/h8-9,12-13,16-17,19H,3-7,10-11,14-15H2,1-2H3,(H,23,25)/t16-,19-/m0/s1
InChIKeyZJGVPXNCXAWOMS-LPHOPBHVSA-N
XLogP3.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-1-cyclooctyl-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 42274992
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CID 1235931
2-methoxy-N-[(1R,5R)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98110383
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxybenzamide;hydrochloride
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N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methoxybenzamide
CID 56858043
N-(4-bromocyclohexyl)-2-methoxybenzamide
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2-methoxy-N-piperidin-4-ylbenzamide
CID 16780894
2-methoxy-N-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]benzamide
CID 15751470
2-methoxy-N-[4-[[4-[(2-methoxybenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
CID 5173361
N-[2-(cycloheptylamino)ethyl]-2-methoxybenzamide
CID 81487134
N-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-2-methoxybenzamide
CID 110871467
2-methoxy-N-(1-methyl-2-oxoazepan-3-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate (CID 126465358) is methyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2OC)CN1C1CCCCCCC1.
What is the InChIKey of methyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is ZJGVPXNCXAWOMS-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-27-20-13-9-8-12-18(20)21(25)23-16-14-19(22(26)28-2)24(15-16)17-10-6-4-3-5-7-11-17/h8-9,12-13,16-17,19H,3-7,10-11,14-15H2,1-2H3,(H,23,25)/t16-,19-/m0/s1.
What are the key properties of methyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 126465358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).