3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid

C17H21F3N2O4 — CID 118163414

IUPAC3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid
SMILESCC(C)(OC(=O)Nc1ccc2c(c1)NCC(CCC(=O)O)C2)C(F)(F)F
InChIInChI=1S/C17H21F3N2O4/c1-16(2,17(18,19)20)26-15(25)22-12-5-4-11-7-10(3-6-14(23)24)9-21-13(11)8-12/h4-5,8,10,21H,3,6-7,9H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyNIJRZPZAFIETCE-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.03
Rot. Bonds5

About 3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid

3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid (PubChem CID 118163414) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is 3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid
PubChem CID118163414
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid
SMILESCC(C)(OC(=O)Nc1ccc2c(c1)NCC(CCC(=O)O)C2)C(F)(F)F
InChIInChI=1S/C17H21F3N2O4/c1-16(2,17(18,19)20)26-15(25)22-12-5-4-11-7-10(3-6-14(23)24)9-21-13(11)8-12/h4-5,8,10,21H,3,6-7,9H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyNIJRZPZAFIETCE-UHFFFAOYSA-N
XLogP4.03
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid with MolForge

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Related Compounds

methyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate
CID 118163503
2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid
CID 131990525
ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
CID 118191640
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate
CID 144873548
3-[4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 122638022
3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 122637948
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate
CID 123632441
3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 122637898
3-[(2S)-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 118191914
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate
CID 144873152
tert-butyl N-[4-acetamido-3-(trifluoromethyl)phenyl]carbamate
CID 56827231

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid?
The IUPAC name of 3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid (CID 118163414) is 3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid?
The canonical SMILES for 3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid is CC(C)(OC(=O)Nc1ccc2c(c1)NCC(CCC(=O)O)C2)C(F)(F)F.
What is the InChIKey of 3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid?
The InChIKey is NIJRZPZAFIETCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-16(2,17(18,19)20)26-15(25)22-12-5-4-11-7-10(3-6-14(23)24)9-21-13(11)8-12/h4-5,8,10,21H,3,6-7,9H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid?
3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid has a molecular weight of 374.36 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid is sourced from PubChem (CID 118163414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).