tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate

C17H20N2O4 — CID 102432583

IUPACtert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(20)18-15(11-19(21)22)14-10-6-8-12-7-4-5-9-13(12)14/h4-10,15H,11H2,1-3H3,(H,18,20)/t15-/m1/s1
InChIKeyKKKCAIOYRZNEJA-OAHLLOKOSA-N
MW316.36 g/mol
LogP3.68
Rot. Bonds4

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

tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate (PubChem CID 102432583) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate
PubChem CID102432583
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nametert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(20)18-15(11-19(21)22)14-10-6-8-12-7-4-5-9-13(12)14/h4-10,15H,11H2,1-3H3,(H,18,20)/t15-/m1/s1
InChIKeyKKKCAIOYRZNEJA-OAHLLOKOSA-N
XLogP3.68
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.68
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-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
CID 174569642
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate
CID 122372767
(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-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate
CID 101396596
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylpropanoic acid
CID 75365708
tert-butyl N-[(3R)-2,2-dimethyl-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-3-yl]carbamate
CID 10739656
dinaphthalen-1-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 102204031
naphthalen-1-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91282149
tert-butyl N-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]carbamate
CID 86755418

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate (CID 102432583) is tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C[N+](=O)[O-])c1cccc2ccccc12.
What is the InChIKey of tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate?
The InChIKey is KKKCAIOYRZNEJA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(2,3)23-16(20)18-15(11-19(21)22)14-10-6-8-12-7-4-5-9-13(12)14/h4-10,15H,11H2,1-3H3,(H,18,20)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate?
tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate has a molecular weight of 316.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate is sourced from PubChem (CID 102432583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).