methyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate

C24H34N2O3 — CID 155697352

IUPACmethyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)Nc1ccc(C2(C)CC3CC(C)CC(C3)C2)cc1
InChIInChI=1S/C24H34N2O3/c1-16-11-17-13-18(12-16)15-24(2,14-17)19-6-8-20(9-7-19)25-23(28)26-10-4-5-21(26)22(27)29-3/h6-9,16-18,21H,4-5,10-15H2,1-3H3,(H,25,28)
InChIKeyDXPWZCUUTGSMAV-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.96
Rot. Bonds3

About methyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate

methyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 155697352) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is methyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate
PubChem CID155697352
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Namemethyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)Nc1ccc(C2(C)CC3CC(C)CC(C3)C2)cc1
InChIInChI=1S/C24H34N2O3/c1-16-11-17-13-18(12-16)15-24(2,14-17)19-6-8-20(9-7-19)25-23(28)26-10-4-5-21(26)22(27)29-3/h6-9,16-18,21H,4-5,10-15H2,1-3H3,(H,25,28)
InChIKeyDXPWZCUUTGSMAV-UHFFFAOYSA-N
XLogP4.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
methyl 1-[(3,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylate
CID 78915612
methyl (2R)-1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-2-carboxylate
CID 115536142
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468944
methyl 1-[[3-(1-hydroxyethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate
CID 61348221
(2R)-2-N-(1-adamantyl)-1-N-(3-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 7406171
methyl (2R)-1-[(3-methoxyphenyl)carbamoyl]piperidine-2-carboxylate
CID 115536153
2-N-(4-acetylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 43814291
(2R,3R)-N-[4-[[(2R,3S)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 7329733
(2R,3R)-N-[4-[[(2S,3S)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 11897842
(2S)-2-N-tert-butyl-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468915
(2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 30933248

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate (CID 155697352) is methyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)Nc1ccc(C2(C)CC3CC(C)CC(C3)C2)cc1.
What is the InChIKey of methyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is DXPWZCUUTGSMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-16-11-17-13-18(12-16)15-24(2,14-17)19-6-8-20(9-7-19)25-23(28)26-10-4-5-21(26)22(27)29-3/h6-9,16-18,21H,4-5,10-15H2,1-3H3,(H,25,28).
What are the key properties of methyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate?
methyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155697352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).