tert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate

C19H22ClN3O5 — CID 59362704

IUPACtert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COc1ccc([N+](=O)[O-])c(N)c1)c1ccccc1Cl
InChIInChI=1S/C19H22ClN3O5/c1-19(2,3)28-18(24)22-16(13-6-4-5-7-14(13)20)11-27-12-8-9-17(23(25)26)15(21)10-12/h4-10,16H,11,21H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyTUYDZXDUUBAGAB-INIZCTEOSA-N
MW407.85 g/mol
LogP4.48
Rot. Bonds6

About tert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate

tert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate (PubChem CID 59362704) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate
PubChem CID59362704
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Nametert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COc1ccc([N+](=O)[O-])c(N)c1)c1ccccc1Cl
InChIInChI=1S/C19H22ClN3O5/c1-19(2,3)28-18(24)22-16(13-6-4-5-7-14(13)20)11-27-12-8-9-17(23(25)26)15(21)10-12/h4-10,16H,11,21H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyTUYDZXDUUBAGAB-INIZCTEOSA-N
XLogP4.48
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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,2R)-1-(2-chlorophenyl)-2-nitropropyl]carbamate
CID 101454592
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
tert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate
CID 158251500
tert-butyl N-[1-(2-chlorophenyl)-2-(methanesulfonamido)ethyl]carbamate
CID 59536886
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
CID 10251323
(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-yloxypropanoate
CID 118862766
diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 134849780
tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate
CID 86731217
ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 100995159
tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate
CID 125470473

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate (CID 59362704) is tert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](COc1ccc([N+](=O)[O-])c(N)c1)c1ccccc1Cl.
What is the InChIKey of tert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate?
The InChIKey is TUYDZXDUUBAGAB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22ClN3O5/c1-19(2,3)28-18(24)22-16(13-6-4-5-7-14(13)20)11-27-12-8-9-17(23(25)26)15(21)10-12/h4-10,16H,11,21H2,1-3H3,(H,22,24)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate?
tert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate has a molecular weight of 407.85 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 59362704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).