tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate

C22H25N3O5 — CID 178034199

IUPACtert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H25N3O5/c1-14(15-8-6-5-7-9-15)24-19-13-17(25(28)29)11-10-16(19)12-18(20(24)26)23-21(27)30-22(2,3)4/h5-11,13-14,18H,12H2,1-4H3,(H,23,27)/t14-,18+/m0/s1
InChIKeySWKDSTSVLHUVHO-KBXCAEBGSA-N
MW411.46 g/mol
LogP4.14
Rot. Bonds4

About tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate

tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate (PubChem CID 178034199) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
PubChem CID178034199
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Nametert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H25N3O5/c1-14(15-8-6-5-7-9-15)24-19-13-17(25(28)29)11-10-16(19)12-18(20(24)26)23-21(27)30-22(2,3)4/h5-11,13-14,18H,12H2,1-4H3,(H,23,27)/t14-,18+/m0/s1
InChIKeySWKDSTSVLHUVHO-KBXCAEBGSA-N
XLogP4.14
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034140
tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate
CID 178034326
tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034272
tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 178034442
[(3R)-7-[(1R)-1-hydroxyethyl]-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea
CID 178034142
tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 67280728
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-3,4-dihydro-1,6-naphthyridin-3-yl]urea
CID 178034557
[(3R)-6-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea
CID 178034082
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid
CID 170679933
[(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate
CID 59627117
tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
CID 178034453

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate (CID 178034199) is tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate is C[C@@H](c1ccccc1)N1C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate?
The InChIKey is SWKDSTSVLHUVHO-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-14(15-8-6-5-7-9-15)24-19-13-17(25(28)29)11-10-16(19)12-18(20(24)26)23-21(27)30-22(2,3)4/h5-11,13-14,18H,12H2,1-4H3,(H,23,27)/t14-,18+/m0/s1.
What are the key properties of tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate?
tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate has a molecular weight of 411.46 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate is sourced from PubChem (CID 178034199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).