tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate

C28H30N2O4 — CID 178034272

IUPACtert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate
SMILESC[C@@H](c1cccc(Oc2ccccc2)c1)N1C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccccc21
InChIInChI=1S/C28H30N2O4/c1-19(20-12-10-15-23(17-20)33-22-13-6-5-7-14-22)30-25-16-9-8-11-21(25)18-24(26(30)31)29-27(32)34-28(2,3)4/h5-17,19,24H,18H2,1-4H3,(H,29,32)/t19-,24+/m0/s1
InChIKeyDYCFLSHOCOVHCJ-YADARESESA-N
MW458.56 g/mol
LogP6.02
Rot. Bonds5

About tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate

tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate (PubChem CID 178034272) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate
PubChem CID178034272
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Nametert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate
SMILESC[C@@H](c1cccc(Oc2ccccc2)c1)N1C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccccc21
InChIInChI=1S/C28H30N2O4/c1-19(20-12-10-15-23(17-20)33-22-13-6-5-7-14-22)30-25-16-9-8-11-21(25)18-24(26(30)31)29-27(32)34-28(2,3)4/h5-17,19,24H,18H2,1-4H3,(H,29,32)/t19-,24+/m0/s1
InChIKeyDYCFLSHOCOVHCJ-YADARESESA-N
XLogP6.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate
CID 178034326
tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034140
tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034199
tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 178034442
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid
CID 170679933
tert-butyl N-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
CID 68661172
[(3R)-6-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea
CID 178034082
[(3R)-7-[(1R)-1-hydroxyethyl]-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea
CID 178034142
tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate (CID 178034272) is tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate is C[C@@H](c1cccc(Oc2ccccc2)c1)N1C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccccc21.
What is the InChIKey of tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate?
The InChIKey is DYCFLSHOCOVHCJ-YADARESESA-N. The full InChI is InChI=1S/C28H30N2O4/c1-19(20-12-10-15-23(17-20)33-22-13-6-5-7-14-22)30-25-16-9-8-11-21(25)18-24(26(30)31)29-27(32)34-28(2,3)4/h5-17,19,24H,18H2,1-4H3,(H,29,32)/t19-,24+/m0/s1.
What are the key properties of tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate?
tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate has a molecular weight of 458.56 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate is sourced from PubChem (CID 178034272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).