(3S)-3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxylic acid

C13H20F3NO4S — CID 97112787

IUPAC(3S)-3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(CC2CC2)CCCN(S(=O)(=O)CCC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO4S/c14-13(15,16)5-7-22(20,21)17-6-1-4-12(9-17,11(18)19)8-10-2-3-10/h10H,1-9H2,(H,18,19)/t12-/m0/s1
InChIKeyJXZXRSOZHCBLMD-LBPRGKRZSA-N
MW343.37 g/mol
LogP2.24
Rot. Bonds6

About (3S)-3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxylic acid

(3S)-3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxylic acid (PubChem CID 97112787) has the molecular formula C13H20F3NO4S and a molecular weight of 343.37 g/mol. Its IUPAC name is (3S)-3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxylic acid
PubChem CID97112787
Molecular FormulaC13H20F3NO4S
Molecular Weight343.37 g/mol
Exact Mass343.11
IUPAC Name(3S)-3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(CC2CC2)CCCN(S(=O)(=O)CCC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO4S/c14-13(15,16)5-7-22(20,21)17-6-1-4-12(9-17,11(18)19)8-10-2-3-10/h10H,1-9H2,(H,18,19)/t12-/m0/s1
InChIKeyJXZXRSOZHCBLMD-LBPRGKRZSA-N
XLogP2.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxylic acid (CID 97112787) is (3S)-3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxylic acid is O=C(O)[C@]1(CC2CC2)CCCN(S(=O)(=O)CCC(F)(F)F)C1.
What is the InChIKey of (3S)-3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxylic acid?
The InChIKey is JXZXRSOZHCBLMD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20F3NO4S/c14-13(15,16)5-7-22(20,21)17-6-1-4-12(9-17,11(18)19)8-10-2-3-10/h10H,1-9H2,(H,18,19)/t12-/m0/s1.
What are the key properties of (3S)-3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxylic acid?
(3S)-3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxylic acid has a molecular weight of 343.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97112787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).