1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid;methane;methyl 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate

C32H57N5O8 — CID 161371351

IUPAC1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid;methane;methyl 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate
SMILESC.COC(=O)C1CCCN1.COC(=O)C1CCCN1C(=O)NC1CCCCC1.O=C(O)C1CCCN1C(=O)NC1CCCCC1
InChIInChI=1S/C13H22N2O3.C12H20N2O3.C6H11NO2.CH4/c1-18-12(16)11-8-5-9-15(11)13(17)14-10-6-3-2-4-7-10;15-11(16)10-7-4-8-14(10)12(17)13-9-5-2-1-3-6-9;1-9-6(8)5-3-2-4-7-5;/h10-11H,2-9H2,1H3,(H,14,17);9-10H,1-8H2,(H,13,17)(H,15,16);5,7H,2-4H2,1H3;1H4
InChIKeyVQMOFDKANCNNED-UHFFFAOYSA-N
MW639.84 g/mol
LogP3.79
Rot. Bonds5

About 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid;methane;methyl 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate

1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid;methane;methyl 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate (PubChem CID 161371351) has the molecular formula C32H57N5O8 and a molecular weight of 639.84 g/mol. Its IUPAC name is 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid;methane;methyl 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid;methane;methyl 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate
PubChem CID161371351
Molecular FormulaC32H57N5O8
Molecular Weight639.84 g/mol
Exact Mass639.42
IUPAC Name1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid;methane;methyl 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate
SMILESC.COC(=O)C1CCCN1.COC(=O)C1CCCN1C(=O)NC1CCCCC1.O=C(O)C1CCCN1C(=O)NC1CCCCC1
InChIInChI=1S/C13H22N2O3.C12H20N2O3.C6H11NO2.CH4/c1-18-12(16)11-8-5-9-15(11)13(17)14-10-6-3-2-4-7-10;15-11(16)10-7-4-8-14(10)12(17)13-9-5-2-1-3-6-9;1-9-6(8)5-3-2-4-7-5;/h10-11H,2-9H2,1H3,(H,14,17);9-10H,1-8H2,(H,13,17)(H,15,16);5,7H,2-4H2,1H3;1H4
InChIKeyVQMOFDKANCNNED-UHFFFAOYSA-N
XLogP3.79
TPSA166.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.84
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-(cyclopentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 78922982
1-(2-methoxycarbonylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61199018
(2R)-1-(cyclobutylcarbamoyl)piperidine-2-carboxylic acid
CID 94424057
3-[(2-methoxycarbonylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 115535092
1-(cyclopropylcarbamoyl)piperidine-2-carboxylic acid
CID 61187930
1-(piperidin-4-ylcarbamoyl)piperidine-2-carboxylic acid
CID 61402855
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 64816122
(2R)-1-[(1-methylpiperidin-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922873
1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 61158797
(2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61201651
1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61201455
acetic acid;(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175939790

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid;methane;methyl 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate?
The IUPAC name of 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid;methane;methyl 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate (CID 161371351) is 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid;methane;methyl 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate.
What is the SMILES notation for 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid;methane;methyl 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate?
The canonical SMILES for 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid;methane;methyl 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate is C.COC(=O)C1CCCN1.COC(=O)C1CCCN1C(=O)NC1CCCCC1.O=C(O)C1CCCN1C(=O)NC1CCCCC1.
What is the InChIKey of 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid;methane;methyl 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate?
The InChIKey is VQMOFDKANCNNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3.C12H20N2O3.C6H11NO2.CH4/c1-18-12(16)11-8-5-9-15(11)13(17)14-10-6-3-2-4-7-10;15-11(16)10-7-4-8-14(10)12(17)13-9-5-2-1-3-6-9;1-9-6(8)5-3-2-4-7-5;/h10-11H,2-9H2,1H3,(H,14,17);9-10H,1-8H2,(H,13,17)(H,15,16);5,7H,2-4H2,1H3;1H4.
What are the key properties of 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid;methane;methyl 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate?
1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid;methane;methyl 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate has a molecular weight of 639.84 g/mol, XLogP of 3.79, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid;methane;methyl 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate is sourced from PubChem (CID 161371351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).