tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate

C21H26N2O5 — CID 141402586

IUPACtert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1[N+](=O)[O-])CC(O)c1ccccc1
InChIInChI=1S/C21H26N2O5/c1-21(2,3)28-20(25)22(15-19(24)17-10-5-4-6-11-17)14-13-16-9-7-8-12-18(16)23(26)27/h4-12,19,24H,13-15H2,1-3H3
InChIKeyAVJZTOJWTQUWGT-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.11
Rot. Bonds7

About tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate

tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate (PubChem CID 141402586) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate
PubChem CID141402586
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Nametert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1[N+](=O)[O-])CC(O)c1ccccc1
InChIInChI=1S/C21H26N2O5/c1-21(2,3)28-20(25)22(15-19(24)17-10-5-4-6-11-17)14-13-16-9-7-8-12-18(16)23(26)27/h4-12,19,24H,13-15H2,1-3H3
InChIKeyAVJZTOJWTQUWGT-UHFFFAOYSA-N
XLogP4.11
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.11
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'}

Analyze tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]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

tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
CID 67097763
4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid
CID 54197477
3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid
CID 63061615
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(2H-tetrazol-5-yl)acetyl]amino]phenyl]ethyl]carbamate
CID 46192551
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103273
tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 175609491
tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 46192553
2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid
CID 83147925
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate
CID 69423559
tert-butyl N-(2-hydroxypropyl)-N-[2-(1-phenylethylamino)ethyl]carbamate
CID 107257059

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate (CID 141402586) is tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccccc1[N+](=O)[O-])CC(O)c1ccccc1.
What is the InChIKey of tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate?
The InChIKey is AVJZTOJWTQUWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-21(2,3)28-20(25)22(15-19(24)17-10-5-4-6-11-17)14-13-16-9-7-8-12-18(16)23(26)27/h4-12,19,24H,13-15H2,1-3H3.
What are the key properties of tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate?
tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate has a molecular weight of 386.45 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate is sourced from PubChem (CID 141402586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).