(2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid

C16H16F3NO6 — CID 175773522

IUPAC(2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid
SMILESCOC(=O)c1cc(F)c(C(=O)CC[C@H]2CN(C(=O)O)CCO2)c(F)c1F
InChIInChI=1S/C16H16F3NO6/c1-25-15(22)9-6-10(17)12(14(19)13(9)18)11(21)3-2-8-7-20(16(23)24)4-5-26-8/h6,8H,2-5,7H2,1H3,(H,23,24)/t8-/m0/s1
InChIKeyJCRCIOZNZBDYEH-QMMMGPOBSA-N
MW375.30 g/mol
LogP2.23
Rot. Bonds5

About (2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid

(2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid (PubChem CID 175773522) has the molecular formula C16H16F3NO6 and a molecular weight of 375.30 g/mol. Its IUPAC name is (2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid
PubChem CID175773522
Molecular FormulaC16H16F3NO6
Molecular Weight375.30 g/mol
Exact Mass375.09
IUPAC Name(2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid
SMILESCOC(=O)c1cc(F)c(C(=O)CC[C@H]2CN(C(=O)O)CCO2)c(F)c1F
InChIInChI=1S/C16H16F3NO6/c1-25-15(22)9-6-10(17)12(14(19)13(9)18)11(21)3-2-8-7-20(16(23)24)4-5-26-8/h6,8H,2-5,7H2,1H3,(H,23,24)/t8-/m0/s1
InChIKeyJCRCIOZNZBDYEH-QMMMGPOBSA-N
XLogP2.23
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate
CID 97060693
(2R)-2-[(4-chloro-2-methylanilino)methyl]morpholine-4-carboxylic acid
CID 174210432
methyl 5-[[2-[(2R)-2-ethylmorpholin-4-yl]-2-oxoethyl]amino]-2-fluorobenzoate
CID 95586043
3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid
CID 167473068
2-ethylmorpholine-4-carboxylic acid
CID 121455686
(2R)-2-(methylaminomethyl)morpholine-4-carboxylic acid
CID 138694205
(2S)-N-(2,3-difluorophenyl)-2-(2-methoxyethyl)morpholine-4-carboxamide
CID 97278282
(2R)-N-(2,3-difluorophenyl)-2-(2-methoxyethyl)morpholine-4-carboxamide
CID 97278281
tert-butyl (2S)-2-(3-methoxy-3-oxopropyl)morpholine-4-carboxylate
CID 172685456
[2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 81209075
(2,6-difluoro-4-methoxyphenyl)-[(2R)-2-(phenoxymethyl)morpholin-4-yl]methanone
CID 92758340
methyl 2-fluoro-4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoate
CID 103749535

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid (CID 175773522) is (2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid is COC(=O)c1cc(F)c(C(=O)CC[C@H]2CN(C(=O)O)CCO2)c(F)c1F.
What is the InChIKey of (2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid?
The InChIKey is JCRCIOZNZBDYEH-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H16F3NO6/c1-25-15(22)9-6-10(17)12(14(19)13(9)18)11(21)3-2-8-7-20(16(23)24)4-5-26-8/h6,8H,2-5,7H2,1H3,(H,23,24)/t8-/m0/s1.
What are the key properties of (2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid?
(2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid has a molecular weight of 375.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 175773522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).