tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate

C22H28N2O6 — CID 86609359

IUPACtert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate
SMILESCc1cccc(OC[C@H](COCc2cccc([N+](=O)[O-])c2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H28N2O6/c1-16-7-5-10-20(11-16)29-15-18(23-21(25)30-22(2,3)4)14-28-13-17-8-6-9-19(12-17)24(26)27/h5-12,18H,13-15H2,1-4H3,(H,23,25)/t18-/m0/s1
InChIKeyMIQQFTPZNCNJEY-SFHVURJKSA-N
MW416.47 g/mol
LogP4.39
Rot. Bonds9

About tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate (PubChem CID 86609359) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate
PubChem CID86609359
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Nametert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate
SMILESCc1cccc(OC[C@H](COCc2cccc([N+](=O)[O-])c2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H28N2O6/c1-16-7-5-10-20(11-16)29-15-18(23-21(25)30-22(2,3)4)14-28-13-17-8-6-9-19(12-17)24(26)27/h5-12,18H,13-15H2,1-4H3,(H,23,25)/t18-/m0/s1
InChIKeyMIQQFTPZNCNJEY-SFHVURJKSA-N
XLogP4.39
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 76526890
tert-butyl N-[(2R)-1-[(3-methoxyphenyl)methoxy]propan-2-yl]carbamate
CID 71077122
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate
CID 15422333
CID 140770870
CID 140770870
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-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
tert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 95280819
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
tert-butyl N-[4-(4-methylphenyl)-1-phenylmethoxybutan-2-yl]carbamate
CID 122389860
tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate
CID 175033495

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate (CID 86609359) is tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate is Cc1cccc(OC[C@H](COCc2cccc([N+](=O)[O-])c2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate?
The InChIKey is MIQQFTPZNCNJEY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-16-7-5-10-20(11-16)29-15-18(23-21(25)30-22(2,3)4)14-28-13-17-8-6-9-19(12-17)24(26)27/h5-12,18H,13-15H2,1-4H3,(H,23,25)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate has a molecular weight of 416.47 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate is sourced from PubChem (CID 86609359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).