tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate

C27H32N2O4 — CID 122372767

IUPACtert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1cccc2ccccc12)[C@H](c1ccc(C(C)(C)C)cc1)[N+](=O)[O-]
InChIInChI=1S/C27H32N2O4/c1-26(2,3)20-16-14-19(15-17-20)24(29(31)32)23(28-25(30)33-27(4,5)6)22-13-9-11-18-10-7-8-12-21(18)22/h7-17,23-24H,1-6H3,(H,28,30)/t23-,24+/m1/s1
InChIKeyNCVCYKVJEITISN-RPWUZVMVSA-N
MW448.56 g/mol
LogP6.72
Rot. Bonds5

About tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate

tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate (PubChem CID 122372767) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate
PubChem CID122372767
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Nametert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1cccc2ccccc12)[C@H](c1ccc(C(C)(C)C)cc1)[N+](=O)[O-]
InChIInChI=1S/C27H32N2O4/c1-26(2,3)20-16-14-19(15-17-20)24(29(31)32)23(28-25(30)33-27(4,5)6)22-13-9-11-18-10-7-8-12-21(18)22/h7-17,23-24H,1-6H3,(H,28,30)/t23-,24+/m1/s1
InChIKeyNCVCYKVJEITISN-RPWUZVMVSA-N
XLogP6.72
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate
CID 102432583
tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate
CID 102396655
tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate
CID 86278065
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-nitroethyl]carbamate
CID 72724247
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 118548099
dinaphthalen-1-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 102204031
(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176246
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176242
tert-butyl N-[(1S,2R)-1-(2-chlorophenyl)-2-nitropropyl]carbamate
CID 101454592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate (CID 122372767) is tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1cccc2ccccc12)[C@H](c1ccc(C(C)(C)C)cc1)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate?
The InChIKey is NCVCYKVJEITISN-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-26(2,3)20-16-14-19(15-17-20)24(29(31)32)23(28-25(30)33-27(4,5)6)22-13-9-11-18-10-7-8-12-21(18)22/h7-17,23-24H,1-6H3,(H,28,30)/t23-,24+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate?
tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate has a molecular weight of 448.56 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate is sourced from PubChem (CID 122372767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).