tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate

C24H25N3O4 — CID 140840542

IUPACtert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2ncc([N+](=O)[O-])cc2-c2ccccc2)cc1
InChIInChI=1S/C24H25N3O4/c1-16(26-23(28)31-24(2,3)4)17-10-12-19(13-11-17)22-21(18-8-6-5-7-9-18)14-20(15-25-22)27(29)30/h5-16H,1-4H3,(H,26,28)/t16-/m0/s1
InChIKeySLWVDISQLFOLTK-INIZCTEOSA-N
MW419.48 g/mol
LogP5.91
Rot. Bonds5

About tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate (PubChem CID 140840542) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate
PubChem CID140840542
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Nametert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2ncc([N+](=O)[O-])cc2-c2ccccc2)cc1
InChIInChI=1S/C24H25N3O4/c1-16(26-23(28)31-24(2,3)4)17-10-12-19(13-11-17)22-21(18-8-6-5-7-9-18)14-20(15-25-22)27(29)30/h5-16H,1-4H3,(H,26,28)/t16-/m0/s1
InChIKeySLWVDISQLFOLTK-INIZCTEOSA-N
XLogP5.91
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.91
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'}

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Related Compounds

tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate
CID 139271244
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid
CID 121438934
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate
CID 125470473
tert-butyl N-[(1S)-1-(4-phenyl-1,3-oxazol-5-yl)ethyl]carbamate
CID 10661007
tert-butyl N-[2-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate
CID 121449253
tert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate
CID 178085901
tert-butyl N-[[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]methyl]carbamate
CID 121449320
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
[(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate
CID 91195538

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate (CID 140840542) is tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2ncc([N+](=O)[O-])cc2-c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate?
The InChIKey is SLWVDISQLFOLTK-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16(26-23(28)31-24(2,3)4)17-10-12-19(13-11-17)22-21(18-8-6-5-7-9-18)14-20(15-25-22)27(29)30/h5-16H,1-4H3,(H,26,28)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate has a molecular weight of 419.48 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 140840542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).