(4-nitrophenyl) (3S)-3-cyclohexyl-4-morpholin-4-yl-4-oxobutanoate

C20H26N2O6 — CID 59630875

IUPAC(4-nitrophenyl) (3S)-3-cyclohexyl-4-morpholin-4-yl-4-oxobutanoate
SMILESO=C(C[C@H](C(=O)N1CCOCC1)C1CCCCC1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N2O6/c23-19(28-17-8-6-16(7-9-17)22(25)26)14-18(15-4-2-1-3-5-15)20(24)21-10-12-27-13-11-21/h6-9,15,18H,1-5,10-14H2/t18-/m0/s1
InChIKeyVVVJMRCLJWQFPB-SFHVURJKSA-N
MW390.44 g/mol
LogP2.95
Rot. Bonds6

About (4-nitrophenyl) (3S)-3-cyclohexyl-4-morpholin-4-yl-4-oxobutanoate

(4-nitrophenyl) (3S)-3-cyclohexyl-4-morpholin-4-yl-4-oxobutanoate (PubChem CID 59630875) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is (4-nitrophenyl) (3S)-3-cyclohexyl-4-morpholin-4-yl-4-oxobutanoate.

Molecular Properties

Compound Name(4-nitrophenyl) (3S)-3-cyclohexyl-4-morpholin-4-yl-4-oxobutanoate
PubChem CID59630875
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name(4-nitrophenyl) (3S)-3-cyclohexyl-4-morpholin-4-yl-4-oxobutanoate
SMILESO=C(C[C@H](C(=O)N1CCOCC1)C1CCCCC1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N2O6/c23-19(28-17-8-6-16(7-9-17)22(25)26)14-18(15-4-2-1-3-5-15)20(24)21-10-12-27-13-11-21/h6-9,15,18H,1-5,10-14H2/t18-/m0/s1
InChIKeyVVVJMRCLJWQFPB-SFHVURJKSA-N
XLogP2.95
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
(4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate
CID 175471409
2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one
CID 134865492
1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
CID 173145428
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
4-(4-nitrophenoxy)oxane
CID 118705229
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
(4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate
CID 155782764
CID 174317395
CID 174317395
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione
CID 134888183

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (3S)-3-cyclohexyl-4-morpholin-4-yl-4-oxobutanoate?
The IUPAC name of (4-nitrophenyl) (3S)-3-cyclohexyl-4-morpholin-4-yl-4-oxobutanoate (CID 59630875) is (4-nitrophenyl) (3S)-3-cyclohexyl-4-morpholin-4-yl-4-oxobutanoate.
What is the SMILES notation for (4-nitrophenyl) (3S)-3-cyclohexyl-4-morpholin-4-yl-4-oxobutanoate?
The canonical SMILES for (4-nitrophenyl) (3S)-3-cyclohexyl-4-morpholin-4-yl-4-oxobutanoate is O=C(C[C@H](C(=O)N1CCOCC1)C1CCCCC1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (3S)-3-cyclohexyl-4-morpholin-4-yl-4-oxobutanoate?
The InChIKey is VVVJMRCLJWQFPB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N2O6/c23-19(28-17-8-6-16(7-9-17)22(25)26)14-18(15-4-2-1-3-5-15)20(24)21-10-12-27-13-11-21/h6-9,15,18H,1-5,10-14H2/t18-/m0/s1.
What are the key properties of (4-nitrophenyl) (3S)-3-cyclohexyl-4-morpholin-4-yl-4-oxobutanoate?
(4-nitrophenyl) (3S)-3-cyclohexyl-4-morpholin-4-yl-4-oxobutanoate has a molecular weight of 390.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (3S)-3-cyclohexyl-4-morpholin-4-yl-4-oxobutanoate is sourced from PubChem (CID 59630875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).