methyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C19H29N3O5S — CID 95063581

IUPACmethyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC2CCCCCC2)cn1C
InChIInChI=1S/C19H29N3O5S/c1-21-13-15(12-17(21)19(24)27-2)28(25,26)22-11-7-10-16(22)18(23)20-14-8-5-3-4-6-9-14/h12-14,16H,3-11H2,1-2H3,(H,20,23)/t16-/m1/s1
InChIKeyCRWGCKZHJHWFLY-MRXNPFEDSA-N
MW411.52 g/mol
LogP1.80
Rot. Bonds5

About methyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

methyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 95063581) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is methyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID95063581
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Namemethyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC2CCCCCC2)cn1C
InChIInChI=1S/C19H29N3O5S/c1-21-13-15(12-17(21)19(24)27-2)28(25,26)22-11-7-10-16(22)18(23)20-14-8-5-3-4-6-9-14/h12-14,16H,3-11H2,1-2H3,(H,20,23)/t16-/m1/s1
InChIKeyCRWGCKZHJHWFLY-MRXNPFEDSA-N
XLogP1.80
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(2S)-2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93065169
ethyl 4-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53004035
methyl 4-[2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052068
methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063632
methyl 4-[(2R)-2-[(4-acetamidophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063624
methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate
CID 92722770
methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53052080
methyl 4-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063629
methyl 4-[2-(benzylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052082
methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023577
methyl 1-methyl-4-[(2R)-2-[(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052628
methyl 4-[(2R)-2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063594

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 95063581) is methyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC2CCCCCC2)cn1C.
What is the InChIKey of methyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is CRWGCKZHJHWFLY-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-21-13-15(12-17(21)19(24)27-2)28(25,26)22-11-7-10-16(22)18(23)20-14-8-5-3-4-6-9-14/h12-14,16H,3-11H2,1-2H3,(H,20,23)/t16-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 95063581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).