tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate

C14H19ClN2O4 — CID 46201420

IUPACtert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
SMILESC[C@H]([C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O4/c1-9(17(19)20)12(10-5-7-11(15)8-6-10)16-13(18)21-14(2,3)4/h5-9,12H,1-4H3,(H,16,18)/t9-,12+/m1/s1
InChIKeyVYECOLCFFYSAJS-SKDRFNHKSA-N
MW314.77 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate

tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate (PubChem CID 46201420) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
PubChem CID46201420
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Nametert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
SMILESC[C@H]([C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O4/c1-9(17(19)20)12(10-5-7-11(15)8-6-10)16-13(18)21-14(2,3)4/h5-9,12H,1-4H3,(H,16,18)/t9-,12+/m1/s1
InChIKeyVYECOLCFFYSAJS-SKDRFNHKSA-N
XLogP3.57
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.57
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-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-nitroethyl]carbamate
CID 72724247
tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate
CID 135055962
tert-butyl N-[(1S)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 146162209
tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 46848459
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
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]carbamate
CID 102169131
tert-butyl N-[(1S,2R)-1-(2-chlorophenyl)-2-nitropropyl]carbamate
CID 101454592
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate
CID 86278065
tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate
CID 46201421

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate (CID 46201420) is tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate is C[C@H]([C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate?
The InChIKey is VYECOLCFFYSAJS-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-9(17(19)20)12(10-5-7-11(15)8-6-10)16-13(18)21-14(2,3)4/h5-9,12H,1-4H3,(H,16,18)/t9-,12+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate?
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate has a molecular weight of 314.77 g/mol, XLogP of 3.57, 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,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate is sourced from PubChem (CID 46201420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).