(3S,4S)-1-[(1-methoxycarbonylcyclopentyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H20F3NO6S — CID 122103484

IUPAC(3S,4S)-1-[(1-methoxycarbonylcyclopentyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)C1(CS(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)CCCC1
InChIInChI=1S/C14H20F3NO6S/c1-24-12(21)13(4-2-3-5-13)8-25(22,23)18-6-9(11(19)20)10(7-18)14(15,16)17/h9-10H,2-8H2,1H3,(H,19,20)/t9-,10-/m1/s1
InChIKeyKTDHJEZLXOZBPN-NXEZZACHSA-N
MW387.38 g/mol
LogP1.24
Rot. Bonds5

About (3S,4S)-1-[(1-methoxycarbonylcyclopentyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(1-methoxycarbonylcyclopentyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122103484) has the molecular formula C14H20F3NO6S and a molecular weight of 387.38 g/mol. Its IUPAC name is (3S,4S)-1-[(1-methoxycarbonylcyclopentyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(1-methoxycarbonylcyclopentyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122103484
Molecular FormulaC14H20F3NO6S
Molecular Weight387.38 g/mol
Exact Mass387.10
IUPAC Name(3S,4S)-1-[(1-methoxycarbonylcyclopentyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)C1(CS(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)CCCC1
InChIInChI=1S/C14H20F3NO6S/c1-24-12(21)13(4-2-3-5-13)8-25(22,23)18-6-9(11(19)20)10(7-18)14(15,16)17/h9-10H,2-8H2,1H3,(H,19,20)/t9-,10-/m1/s1
InChIKeyKTDHJEZLXOZBPN-NXEZZACHSA-N
XLogP1.24
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(1-methoxycarbonylcyclopentyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(1-methoxycarbonylcyclopentyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122103484) is (3S,4S)-1-[(1-methoxycarbonylcyclopentyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(1-methoxycarbonylcyclopentyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(1-methoxycarbonylcyclopentyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COC(=O)C1(CS(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)CCCC1.
What is the InChIKey of (3S,4S)-1-[(1-methoxycarbonylcyclopentyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KTDHJEZLXOZBPN-NXEZZACHSA-N. The full InChI is InChI=1S/C14H20F3NO6S/c1-24-12(21)13(4-2-3-5-13)8-25(22,23)18-6-9(11(19)20)10(7-18)14(15,16)17/h9-10H,2-8H2,1H3,(H,19,20)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[(1-methoxycarbonylcyclopentyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(1-methoxycarbonylcyclopentyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 387.38 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(1-methoxycarbonylcyclopentyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).