(3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H14F3N3O5 — CID 122089447

IUPAC(3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccnc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C14H14F3N3O5/c1-25-12(23)7-2-3-18-10(4-7)19-13(24)20-5-8(11(21)22)9(6-20)14(15,16)17/h2-4,8-9H,5-6H2,1H3,(H,21,22)(H,18,19,24)/t8-,9-/m1/s1
InChIKeyNXEIOSOIHLVYDH-RKDXNWHRSA-N
MW361.28 g/mol
LogP1.60
Rot. Bonds3

About (3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122089447) has the molecular formula C14H14F3N3O5 and a molecular weight of 361.28 g/mol. Its IUPAC name is (3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122089447
Molecular FormulaC14H14F3N3O5
Molecular Weight361.28 g/mol
Exact Mass361.09
IUPAC Name(3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccnc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C14H14F3N3O5/c1-25-12(23)7-2-3-18-10(4-7)19-13(24)20-5-8(11(21)22)9(6-20)14(15,16)17/h2-4,8-9H,5-6H2,1H3,(H,21,22)(H,18,19,24)/t8-,9-/m1/s1
InChIKeyNXEIOSOIHLVYDH-RKDXNWHRSA-N
XLogP1.60
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-[(2,4-dimethyl-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093187
(3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122091206
(3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122092363
(3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122087677
(3S,4S)-1-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090007
(3S,4S)-1-[(5-methylsulfanyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122089461
(3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090474
(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-[(2,4-difluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073726
methyl 2-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate;2-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid
CID 159437255
(3S,4S)-1-[(4-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122076386

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122089447) is (3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COC(=O)c1ccnc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NXEIOSOIHLVYDH-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H14F3N3O5/c1-25-12(23)7-2-3-18-10(4-7)19-13(24)20-5-8(11(21)22)9(6-20)14(15,16)17/h2-4,8-9H,5-6H2,1H3,(H,21,22)(H,18,19,24)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 361.28 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122089447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).