methyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate

C13H22N2O5S — CID 95783962

IUPACmethyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)C1CC1
InChIInChI=1S/C13H22N2O5S/c1-20-13(17)11(9-5-6-9)14-12(16)10-4-3-7-15(8-10)21(2,18)19/h9-11H,3-8H2,1-2H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyFUBCWWJEVDEDPW-QWRGUYRKSA-N
MW318.40 g/mol
LogP-0.27
Rot. Bonds5

About methyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate

methyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate (PubChem CID 95783962) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate
PubChem CID95783962
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Namemethyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)C1CC1
InChIInChI=1S/C13H22N2O5S/c1-20-13(17)11(9-5-6-9)14-12(16)10-4-3-7-15(8-10)21(2,18)19/h9-11H,3-8H2,1-2H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyFUBCWWJEVDEDPW-QWRGUYRKSA-N
XLogP-0.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate
CID 56806550
3-hydroxy-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid
CID 43357770
N-cyclopentyloxy-1-methylsulfonylpiperidine-3-carboxamide
CID 83206976
N-(2-cyclopropyl-2-hydroxyethyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 55171583
N-(2-methylpropoxy)-1-methylsulfonylpiperidine-3-carboxamide
CID 115410119
4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid
CID 43171434
4-hydroxy-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
CID 61244034
N-(2-methoxyethyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 2992280
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
(2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
CID 78975931
(3S)-N-cyclopentyl-1-methylsulfonylpiperidine-3-carboxamide
CID 6938499
methyl 3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoate
CID 60729585

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate?
The IUPAC name of methyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate (CID 95783962) is methyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate is COC(=O)[C@@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)C1CC1.
What is the InChIKey of methyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate?
The InChIKey is FUBCWWJEVDEDPW-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-20-13(17)11(9-5-6-9)14-12(16)10-4-3-7-15(8-10)21(2,18)19/h9-11H,3-8H2,1-2H3,(H,14,16)/t10-,11-/m0/s1.
What are the key properties of methyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate?
methyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate has a molecular weight of 318.40 g/mol, XLogP of -0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate is sourced from PubChem (CID 95783962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).