methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate

C23H25FN2O4 — CID 90427845

IUPACmethyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1F)C(NC(=O)OCc1ccccc1)C(C)C(C1CC1)N2
InChIInChI=1S/C23H25FN2O4/c1-13-20(15-8-9-15)25-17-11-10-16(22(27)29-2)19(24)18(17)21(13)26-23(28)30-12-14-6-4-3-5-7-14/h3-7,10-11,13,15,20-21,25H,8-9,12H2,1-2H3,(H,26,28)
InChIKeyLEQGQMACPZNCFT-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.42
Rot. Bonds5

About methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate

methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate (PubChem CID 90427845) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
PubChem CID90427845
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Namemethyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1F)C(NC(=O)OCc1ccccc1)C(C)C(C1CC1)N2
InChIInChI=1S/C23H25FN2O4/c1-13-20(15-8-9-15)25-17-11-10-16(22(27)29-2)19(24)18(17)21(13)26-23(28)30-12-14-6-4-3-5-7-14/h3-7,10-11,13,15,20-21,25H,8-9,12H2,1-2H3,(H,26,28)
InChIKeyLEQGQMACPZNCFT-UHFFFAOYSA-N
XLogP4.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate
CID 118673222
benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 118673216
benzyl N-[(2S,3R,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]carbamate
CID 142798871
benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 142798850
methyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate
CID 12016963
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90427858
benzyl N-[(1S,2S,3S,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 171422180
ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90428832
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate?
The IUPAC name of methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate (CID 90427845) is methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate?
The canonical SMILES for methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate is COC(=O)c1ccc2c(c1F)C(NC(=O)OCc1ccccc1)C(C)C(C1CC1)N2.
What is the InChIKey of methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate?
The InChIKey is LEQGQMACPZNCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-13-20(15-8-9-15)25-17-11-10-16(22(27)29-2)19(24)18(17)21(13)26-23(28)30-12-14-6-4-3-5-7-14/h3-7,10-11,13,15,20-21,25H,8-9,12H2,1-2H3,(H,26,28).
What are the key properties of methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate?
methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate is sourced from PubChem (CID 90427845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).