tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate

C13H24N2O4 — CID 71474893

IUPACtert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C13H24N2O4/c1-13(2,3)19-12(16)14-11(9-15(17)18)10-7-5-4-6-8-10/h10-11H,4-9H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKeyXNFLKYFUAXKPGV-NSHDSACASA-N
MW272.34 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate

tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate (PubChem CID 71474893) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate
PubChem CID71474893
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nametert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C13H24N2O4/c1-13(2,3)19-12(16)14-11(9-15(17)18)10-7-5-4-6-8-10/h10-11H,4-9H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKeyXNFLKYFUAXKPGV-NSHDSACASA-N
XLogP2.74
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.74
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

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tert-butyl N-[(1S,3S)-1-cyclohexyl-3-hydroxybutyl]carbamate
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tert-butyl N-[2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamate
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(3R)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate (CID 71474893) is tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate?
The InChIKey is XNFLKYFUAXKPGV-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N2O4/c1-13(2,3)19-12(16)14-11(9-15(17)18)10-7-5-4-6-8-10/h10-11H,4-9H2,1-3H3,(H,14,16)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate?
tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate has a molecular weight of 272.34 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate is sourced from PubChem (CID 71474893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).