2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid

C12H20N4O4S — CID 118794986

IUPAC2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCC(C)CS(=O)(=O)N1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C12H20N4O4S/c1-8(2)7-21(19,20)16-5-9(3-12(17)18)10(6-16)11-4-13-15-14-11/h4,8-10H,3,5-7H2,1-2H3,(H,17,18)(H,13,14,15)/t9-,10+/m0/s1
InChIKeyWEWZIIGIDGRYGP-VHSXEESVSA-N
MW316.38 g/mol
LogP0.28
Rot. Bonds6

About 2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118794986) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118794986
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCC(C)CS(=O)(=O)N1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C12H20N4O4S/c1-8(2)7-21(19,20)16-5-9(3-12(17)18)10(6-16)11-4-13-15-14-11/h4,8-10H,3,5-7H2,1-2H3,(H,17,18)(H,13,14,15)/t9-,10+/m0/s1
InChIKeyWEWZIIGIDGRYGP-VHSXEESVSA-N
XLogP0.28
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118794986) is 2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is CC(C)CS(=O)(=O)N1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1.
What is the InChIKey of 2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is WEWZIIGIDGRYGP-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-8(2)7-21(19,20)16-5-9(3-12(17)18)10(6-16)11-4-13-15-14-11/h4,8-10H,3,5-7H2,1-2H3,(H,17,18)(H,13,14,15)/t9-,10+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 316.38 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118794986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).