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

C19H19Cl2N3O5 — CID 11775024

IUPAC(4-nitrophenyl) N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]carbamate
SMILESO=C(NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19Cl2N3O5/c20-17-6-1-13(9-18(17)21)11-23-7-8-28-16(12-23)10-22-19(25)29-15-4-2-14(3-5-15)24(26)27/h1-6,9,16H,7-8,10-12H2,(H,22,25)/t16-/m0/s1
InChIKeySTYCXUAGSTVHRS-INIZCTEOSA-N
MW440.28 g/mol
LogP3.89
Rot. Bonds6

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

(4-nitrophenyl) N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]carbamate (PubChem CID 11775024) has the molecular formula C19H19Cl2N3O5 and a molecular weight of 440.28 g/mol. Its IUPAC name is (4-nitrophenyl) N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]carbamate
PubChem CID11775024
Molecular FormulaC19H19Cl2N3O5
Molecular Weight440.28 g/mol
Exact Mass439.07
IUPAC Name(4-nitrophenyl) N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]carbamate
SMILESO=C(NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19Cl2N3O5/c20-17-6-1-13(9-18(17)21)11-23-7-8-28-16(12-23)10-22-19(25)29-15-4-2-14(3-5-15)24(26)27/h1-6,9,16H,7-8,10-12H2,(H,22,25)/t16-/m0/s1
InChIKeySTYCXUAGSTVHRS-INIZCTEOSA-N
XLogP3.89
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 53.89
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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Related Compounds

(4-nitrophenyl) N-[[(2S)-4-[1-(3,4-dichlorophenyl)ethyl]morpholin-2-yl]methyl]carbamate
CID 69066802
4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid
CID 68964587
tert-butyl N-[[(2S)-4-[(3-chloro-4-methylphenyl)methyl]morpholin-2-yl]methyl]carbamate;ethane
CID 143612680
[4-[(4-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 79833713
2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
CID 66435040
1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-prop-2-enylurea
CID 10109024
1-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea
CID 10272298
(4-nitrophenyl) N-[[(2S)-4-[1-(3,4-difluorophenyl)ethyl]morpholin-2-yl]methyl]carbamate
CID 10454850
1-[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]-N-methylmethanamine;ethane
CID 143608551
N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 142811336
5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid
CID 142811298
tert-butyl N-[[(2S)-4-[(3,4-dimethylphenyl)methyl]morpholin-2-yl]methyl]carbamate
CID 143491953

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]carbamate (CID 11775024) is (4-nitrophenyl) N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]carbamate is O=C(NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]carbamate?
The InChIKey is STYCXUAGSTVHRS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19Cl2N3O5/c20-17-6-1-13(9-18(17)21)11-23-7-8-28-16(12-23)10-22-19(25)29-15-4-2-14(3-5-15)24(26)27/h1-6,9,16H,7-8,10-12H2,(H,22,25)/t16-/m0/s1.
What are the key properties of (4-nitrophenyl) N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]carbamate?
(4-nitrophenyl) N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]carbamate has a molecular weight of 440.28 g/mol, XLogP of 3.89, 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-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]carbamate is sourced from PubChem (CID 11775024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).