tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate

C21H26N2O5 — CID 175033495

IUPACtert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(OCc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H26N2O5/c1-21(2,3)28-20(24)22-13-12-19(17-9-5-4-6-10-17)27-15-16-8-7-11-18(14-16)23(25)26/h4-11,14,19H,12-13,15H2,1-3H3,(H,22,24)
InChIKeyOAFOSZKURKZSPC-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.77
Rot. Bonds8

About tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate

tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate (PubChem CID 175033495) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate
PubChem CID175033495
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Nametert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(OCc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H26N2O5/c1-21(2,3)28-20(24)22-13-12-19(17-9-5-4-6-10-17)27-15-16-8-7-11-18(14-16)23(25)26/h4-11,14,19H,12-13,15H2,1-3H3,(H,22,24)
InChIKeyOAFOSZKURKZSPC-UHFFFAOYSA-N
XLogP4.77
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate
CID 103716878
tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
CID 175061455
2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid
CID 174539428
(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoic acid
CID 121366415
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
[2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 126340721
methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate
CID 10300524
tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate
CID 169443071
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
CID 103700022
tert-butyl N-(3-nitroanilino)carbamate
CID 19085949
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 76526890

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate (CID 175033495) is tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate is CC(C)(C)OC(=O)NCCC(OCc1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate?
The InChIKey is OAFOSZKURKZSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-21(2,3)28-20(24)22-13-12-19(17-9-5-4-6-10-17)27-15-16-8-7-11-18(14-16)23(25)26/h4-11,14,19H,12-13,15H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate?
tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate has a molecular weight of 386.45 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate is sourced from PubChem (CID 175033495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).