(3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H17F3N2O6 — CID 122092363

IUPAC(3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1OC
InChIInChI=1S/C16H17F3N2O6/c1-26-12-5-8(3-4-9(12)14(24)27-2)20-15(25)21-6-10(13(22)23)11(7-21)16(17,18)19/h3-5,10-11H,6-7H2,1-2H3,(H,20,25)(H,22,23)/t10-,11-/m1/s1
InChIKeyBBNCMXHUOUIDTD-GHMZBOCLSA-N
MW390.31 g/mol
LogP2.21
Rot. Bonds4

About (3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122092363) has the molecular formula C16H17F3N2O6 and a molecular weight of 390.31 g/mol. Its IUPAC name is (3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122092363
Molecular FormulaC16H17F3N2O6
Molecular Weight390.31 g/mol
Exact Mass390.10
IUPAC Name(3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1OC
InChIInChI=1S/C16H17F3N2O6/c1-26-12-5-8(3-4-9(12)14(24)27-2)20-15(25)21-6-10(13(22)23)11(7-21)16(17,18)19/h3-5,10-11H,6-7H2,1-2H3,(H,20,25)(H,22,23)/t10-,11-/m1/s1
InChIKeyBBNCMXHUOUIDTD-GHMZBOCLSA-N
XLogP2.21
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122087677
(3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122091206
(3S,4S)-1-[(3-chloro-4-ethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093338
(3S,4S)-1-[(4-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122076386
(3S,4S)-1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090871
(3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090034
(3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073434
(3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122086890
(3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078048
(3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122089447
(3S,4S)-1-[[3-(difluoromethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078746
(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075811

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122092363) is (3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COC(=O)c1ccc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1OC.
What is the InChIKey of (3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BBNCMXHUOUIDTD-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H17F3N2O6/c1-26-12-5-8(3-4-9(12)14(24)27-2)20-15(25)21-6-10(13(22)23)11(7-21)16(17,18)19/h3-5,10-11H,6-7H2,1-2H3,(H,20,25)(H,22,23)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 390.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122092363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).