benzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate

C25H26N2O6 — CID 18726518

IUPACbenzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate
SMILESO=C(OCc1ccccc1)N(CCCOc1ccccc1[N+](=O)[O-])[C@@H](CO)c1ccccc1
InChIInChI=1S/C25H26N2O6/c28-18-23(21-12-5-2-6-13-21)26(25(29)33-19-20-10-3-1-4-11-20)16-9-17-32-24-15-8-7-14-22(24)27(30)31/h1-8,10-15,23,28H,9,16-19H2/t23-/m0/s1
InChIKeyDZNJCHRJOJAVRY-QHCPKHFHSA-N
MW450.49 g/mol
LogP4.74
Rot. Bonds11

About benzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate

benzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate (PubChem CID 18726518) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is benzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate
PubChem CID18726518
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Namebenzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate
SMILESO=C(OCc1ccccc1)N(CCCOc1ccccc1[N+](=O)[O-])[C@@H](CO)c1ccccc1
InChIInChI=1S/C25H26N2O6/c28-18-23(21-12-5-2-6-13-21)26(25(29)33-19-20-10-3-1-4-11-20)16-9-17-32-24-15-8-7-14-22(24)27(30)31/h1-8,10-15,23,28H,9,16-19H2/t23-/m0/s1
InChIKeyDZNJCHRJOJAVRY-QHCPKHFHSA-N
XLogP4.74
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate?
The IUPAC name of benzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate (CID 18726518) is benzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate is O=C(OCc1ccccc1)N(CCCOc1ccccc1[N+](=O)[O-])[C@@H](CO)c1ccccc1.
What is the InChIKey of benzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate?
The InChIKey is DZNJCHRJOJAVRY-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O6/c28-18-23(21-12-5-2-6-13-21)26(25(29)33-19-20-10-3-1-4-11-20)16-9-17-32-24-15-8-7-14-22(24)27(30)31/h1-8,10-15,23,28H,9,16-19H2/t23-/m0/s1.
What are the key properties of benzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate?
benzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate has a molecular weight of 450.49 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate is sourced from PubChem (CID 18726518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).