(3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H14F3NO4 — CID 138979648

IUPAC(3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(F)(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)11-6-10(12(19)20)7-18(11)13(21)22-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,19,20)/t10-,11-/m0/s1
InChIKeyOPENHSDEJCZPAG-QWRGUYRKSA-N
MW317.26 g/mol
LogP2.66
Rot. Bonds3

About (3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 138979648) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is (3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID138979648
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name(3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(F)(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)11-6-10(12(19)20)7-18(11)13(21)22-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,19,20)/t10-,11-/m0/s1
InChIKeyOPENHSDEJCZPAG-QWRGUYRKSA-N
XLogP2.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
1-Carbobenzoxy-4-piperidinecarboxylic Acid
CID 736489
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
1-((Benzyloxy)carbonyl)piperidine-3-carboxylic acid
CID 234339
N-(Carbobenzyloxy)-DL-proline
CID 232388
1-N-Cbz-pyrrolidine-3-carboxylic acid
CID 18538483
1,3-Pyrrolidinedicarboxylic acid, 4-ethyl-, 1-(phenylmethyl) ester, (3R,4S)-
CID 89439875
Benzyl 3-formylpyrrolidine-1-carboxylate
CID 4620242
(S)-(+)-3-(Benzyloxycarbonyl)-5-oxo-4-oxazolidinepropionic acid
CID 688249
1-(Phenylmethyl) (3R)-1,3-piperidinedicarboxylate
CID 736538
(S)-1-((Benzyloxy)carbonyl)piperidine-3-carboxylic acid
CID 736539
N-Cbz-3-piperidineacetic acid
CID 4247237

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 138979648) is (3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1C[C@@H](C(F)(F)F)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of (3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OPENHSDEJCZPAG-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H14F3NO4/c15-14(16,17)11-6-10(12(19)20)7-18(11)13(21)22-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,19,20)/t10-,11-/m0/s1.
What are the key properties of (3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 317.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138979648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).