1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

C17H30N2O5S — CID 120544637

IUPAC1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCCC1C(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H30N2O5S/c1-2-3-12-25(23,24)19-11-7-8-14(19)15(20)18-13-17(16(21)22)9-5-4-6-10-17/h14H,2-13H2,1H3,(H,18,20)(H,21,22)
InChIKeyDQDGQWZVVBRJSU-UHFFFAOYSA-N
MW374.50 g/mol
LogP1.73
Rot. Bonds8

About 1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544637) has the molecular formula C17H30N2O5S and a molecular weight of 374.50 g/mol. Its IUPAC name is 1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544637
Molecular FormulaC17H30N2O5S
Molecular Weight374.50 g/mol
Exact Mass374.19
IUPAC Name1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCCC1C(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H30N2O5S/c1-2-3-12-25(23,24)19-11-7-8-14(19)15(20)18-13-17(16(21)22)9-5-4-6-10-17/h14H,2-13H2,1H3,(H,18,20)(H,21,22)
InChIKeyDQDGQWZVVBRJSU-UHFFFAOYSA-N
XLogP1.73
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542866
4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120541873
1-[[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362844
1-butylsulfonyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119500648
(2S)-1-butylsulfonyl-N-cyclohexylpyrrolidine-2-carboxamide
CID 110285824
(2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119370214
4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid
CID 43355013
cis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120677771
1-butylsulfonyl-N-(piperidin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 119460608
2-hydroxy-2-methyl-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 66171979
N-(2-amino-2-phenylethyl)-1-butylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119527737
N-(2-aminoethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 119383139

Frequently Asked Questions

What is the IUPAC name of 1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 120544637) is 1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is CCCCS(=O)(=O)N1CCCC1C(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DQDGQWZVVBRJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O5S/c1-2-3-12-25(23,24)19-11-7-8-14(19)15(20)18-13-17(16(21)22)9-5-4-6-10-17/h14H,2-13H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 374.50 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).