(4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate

C20H21Cl2N3O5 — CID 69066802

IUPAC(4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate
SMILESCC(c1ccc(Cl)c(Cl)c1)N1CCO[C@@H](CNC(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H21Cl2N3O5/c1-13(14-2-7-18(21)19(22)10-14)24-8-9-29-17(12-24)11-23-20(26)30-16-5-3-15(4-6-16)25(27)28/h2-7,10,13,17H,8-9,11-12H2,1H3,(H,23,26)/t13?,17-/m0/s1
InChIKeyBGIFKXIDGYLBAG-RUINGEJQSA-N
MW454.31 g/mol
LogP4.45
Rot. Bonds6

About (4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate

(4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate (PubChem CID 69066802) has the molecular formula C20H21Cl2N3O5 and a molecular weight of 454.31 g/mol. Its IUPAC name is (4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate
PubChem CID69066802
Molecular FormulaC20H21Cl2N3O5
Molecular Weight454.31 g/mol
Exact Mass453.09
IUPAC Name(4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate
SMILESCC(c1ccc(Cl)c(Cl)c1)N1CCO[C@@H](CNC(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H21Cl2N3O5/c1-13(14-2-7-18(21)19(22)10-14)24-8-9-29-17(12-24)11-23-20(26)30-16-5-3-15(4-6-16)25(27)28/h2-7,10,13,17H,8-9,11-12H2,1H3,(H,23,26)/t13?,17-/m0/s1
InChIKeyBGIFKXIDGYLBAG-RUINGEJQSA-N
XLogP4.45
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 54.45
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate (CID 69066802) is (4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate is CC(c1ccc(Cl)c(Cl)c1)N1CCO[C@@H](CNC(=O)Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate?
The InChIKey is BGIFKXIDGYLBAG-RUINGEJQSA-N. The full InChI is InChI=1S/C20H21Cl2N3O5/c1-13(14-2-7-18(21)19(22)10-14)24-8-9-29-17(12-24)11-23-20(26)30-16-5-3-15(4-6-16)25(27)28/h2-7,10,13,17H,8-9,11-12H2,1H3,(H,23,26)/t13?,17-/m0/s1.
What are the key properties of (4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate?
(4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate has a molecular weight of 454.31 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate is sourced from PubChem (CID 69066802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).