(2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate

C14H12BrF3NO5- — CID 150459779

IUPAC(2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cc(Br)cc(C(F)(F)F)c2)CN1C(=O)[O-]
InChIInChI=1S/C14H13BrF3NO5/c1-23-12(20)11-5-10(6-19(11)13(21)22)24-9-3-7(14(16,17)18)2-8(15)4-9/h2-4,10-11H,5-6H2,1H3,(H,21,22)/p-1/t10-,11-/m0/s1
InChIKeyHPNYNFMARGKAIR-QWRGUYRKSA-M
MW411.15 g/mol
LogP1.81
Rot. Bonds3

About (2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate

(2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate (PubChem CID 150459779) has the molecular formula C14H12BrF3NO5- and a molecular weight of 411.15 g/mol. Its IUPAC name is (2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate
PubChem CID150459779
Molecular FormulaC14H12BrF3NO5-
Molecular Weight411.15 g/mol
Exact Mass409.99
IUPAC Name(2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cc(Br)cc(C(F)(F)F)c2)CN1C(=O)[O-]
InChIInChI=1S/C14H13BrF3NO5/c1-23-12(20)11-5-10(6-19(11)13(21)22)24-9-3-7(14(16,17)18)2-8(15)4-9/h2-4,10-11H,5-6H2,1H3,(H,21,22)/p-1/t10-,11-/m0/s1
InChIKeyHPNYNFMARGKAIR-QWRGUYRKSA-M
XLogP1.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.15
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 1-(3-(5-bromo-2-(difluoromethoxy)phenyl)propanoyl)-4-methoxypyrrolidine-2-carboxylate
CID 91624722
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
CID 24902594
Boc-xiHyp(Ph(3-CF3))(Ph(3-CF3))-OH
CID 143132757
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(5-bromo-2,4-difluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 153606806
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(5-bromo-2,3-difluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 153607079
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 153607101
(2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid
CID 154928067
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 165147798
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 165147821
1-O-tert-butyl 2-O-methyl (2S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 165147829
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 165147863
1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 175819095

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate?
The IUPAC name of (2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate (CID 150459779) is (2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate.
What is the SMILES notation for (2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate?
The canonical SMILES for (2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate is COC(=O)[C@@H]1C[C@H](Oc2cc(Br)cc(C(F)(F)F)c2)CN1C(=O)[O-].
What is the InChIKey of (2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate?
The InChIKey is HPNYNFMARGKAIR-QWRGUYRKSA-M. The full InChI is InChI=1S/C14H13BrF3NO5/c1-23-12(20)11-5-10(6-19(11)13(21)22)24-9-3-7(14(16,17)18)2-8(15)4-9/h2-4,10-11H,5-6H2,1H3,(H,21,22)/p-1/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate?
(2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate has a molecular weight of 411.15 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 150459779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).