tert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate

C21H27N3O6 — CID 23529481

IUPACtert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)CNc1ccc([N+](=O)[O-])c(OCc2ccccc2)c1
InChIInChI=1S/C21H27N3O6/c1-21(2,3)30-20(26)23-13-17(25)12-22-16-9-10-18(24(27)28)19(11-16)29-14-15-7-5-4-6-8-15/h4-11,17,22,25H,12-14H2,1-3H3,(H,23,26)
InChIKeyKZMYRDOXWIMDEP-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.47
Rot. Bonds9

About tert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate

tert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate (PubChem CID 23529481) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate
PubChem CID23529481
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Nametert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)CNc1ccc([N+](=O)[O-])c(OCc2ccccc2)c1
InChIInChI=1S/C21H27N3O6/c1-21(2,3)30-20(26)23-13-17(25)12-22-16-9-10-18(24(27)28)19(11-16)29-14-15-7-5-4-6-8-15/h4-11,17,22,25H,12-14H2,1-3H3,(H,23,26)
InChIKeyKZMYRDOXWIMDEP-UHFFFAOYSA-N
XLogP3.47
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-[2-[benzyl-[(2R)-2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]carbamate
CID 70144295
tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate
CID 25133563
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
CID 10251323
(4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid
CID 156904046
tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate
CID 176508099
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitro-2-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 167996371
tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate
CID 131731918
2-(4-methyl-3-nitroanilino)-1-phenylethanol
CID 60720529
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
(4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate
CID 150277979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate (CID 23529481) is tert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate is CC(C)(C)OC(=O)NCC(O)CNc1ccc([N+](=O)[O-])c(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate?
The InChIKey is KZMYRDOXWIMDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-21(2,3)30-20(26)23-13-17(25)12-22-16-9-10-18(24(27)28)19(11-16)29-14-15-7-5-4-6-8-15/h4-11,17,22,25H,12-14H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate?
tert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate has a molecular weight of 417.46 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate is sourced from PubChem (CID 23529481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).