methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate

C18H16Cl2N2O4 — CID 15168541

IUPACmethyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](NC(=O)Oc2ccccc2)c2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C18H16Cl2N2O4/c1-25-17(23)15-9-14(16-12(20)7-10(19)8-13(16)21-15)22-18(24)26-11-5-3-2-4-6-11/h2-8,14-15,21H,9H2,1H3,(H,22,24)/t14-,15+/m0/s1
InChIKeyUHRGDGOAECRPFG-LSDHHAIUSA-N
MW395.24 g/mol
LogP4.18
Rot. Bonds3

About methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate

methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate (PubChem CID 15168541) has the molecular formula C18H16Cl2N2O4 and a molecular weight of 395.24 g/mol. Its IUPAC name is methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
PubChem CID15168541
Molecular FormulaC18H16Cl2N2O4
Molecular Weight395.24 g/mol
Exact Mass394.05
IUPAC Namemethyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](NC(=O)Oc2ccccc2)c2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C18H16Cl2N2O4/c1-25-17(23)15-9-14(16-12(20)7-10(19)8-13(16)21-15)22-18(24)26-11-5-3-2-4-6-11/h2-8,14-15,21H,9H2,1H3,(H,22,24)/t14-,15+/m0/s1
InChIKeyUHRGDGOAECRPFG-LSDHHAIUSA-N
XLogP4.18
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 10884071
5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747420
2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 19747485
dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate
CID 15168461
methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 67690889
5,7-dichloro-4-[(2-naphthalen-2-ylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747541
(2R,4S)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 15168515
(2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 54157557
5,7-dichloro-4-(naphthalene-2-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747384
5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747629
methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 67856757
(2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 18652975

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The IUPAC name of methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate (CID 15168541) is methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate is COC(=O)[C@H]1C[C@H](NC(=O)Oc2ccccc2)c2c(Cl)cc(Cl)cc2N1.
What is the InChIKey of methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The InChIKey is UHRGDGOAECRPFG-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4/c1-25-17(23)15-9-14(16-12(20)7-10(19)8-13(16)21-15)22-18(24)26-11-5-3-2-4-6-11/h2-8,14-15,21H,9H2,1H3,(H,22,24)/t14-,15+/m0/s1.
What are the key properties of methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate?
methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate has a molecular weight of 395.24 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 15168541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).