cis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid

C15H26N2O5S — CID 120677771

IUPACcis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCCC1C(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C15H26N2O5S/c1-2-3-9-23(21,22)17-8-4-5-13(17)14(18)16-12-7-6-11(10-12)15(19)20/h11-13H,2-10H2,1H3,(H,16,18)(H,19,20)/t11-,12+,13?/m1/s1
InChIKeyWLPIFUBLWIYUPY-OJRHAOMCSA-N
MW346.45 g/mol
LogP0.95
Rot. Bonds7

About cis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120677771) has the molecular formula C15H26N2O5S and a molecular weight of 346.45 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid
PubChem CID120677771
Molecular FormulaC15H26N2O5S
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Namecis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCCC1C(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C15H26N2O5S/c1-2-3-9-23(21,22)17-8-4-5-13(17)14(18)16-12-7-6-11(10-12)15(19)20/h11-13H,2-10H2,1H3,(H,16,18)(H,19,20)/t11-,12+,13?/m1/s1
InChIKeyWLPIFUBLWIYUPY-OJRHAOMCSA-N
XLogP0.95
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-butylsulfonyl-N-cyclohexylpyrrolidine-2-carboxamide
CID 110285824
N-(2-methylpiperidin-4-yl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 120599459
N-[2-(aminomethyl)cyclopentyl]-1-butylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119601319
1-butylsulfonyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119500648
(2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119370214
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
N-(3,3-dimethylcyclopentyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 115881676
1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544637
4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid
CID 43355013
N-(1-butylsulfonylpiperidin-4-yl)cyclopropanecarboxamide
CID 110823079
2-hydroxy-2-methyl-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 66171979
(1-butylsulfonylpyrrolidin-2-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488511

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid (CID 120677771) is cis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid is CCCCS(=O)(=O)N1CCCC1C(=O)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is WLPIFUBLWIYUPY-OJRHAOMCSA-N. The full InChI is InChI=1S/C15H26N2O5S/c1-2-3-9-23(21,22)17-8-4-5-13(17)14(18)16-12-7-6-11(10-12)15(19)20/h11-13H,2-10H2,1H3,(H,16,18)(H,19,20)/t11-,12+,13?/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 346.45 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120677771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).