(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate

C22H24N2O6 — CID 18954401

IUPAC(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
SMILESO=C(NC(C(=O)Oc1ccc([N+](=O)[O-])cc1)C1CCCCC1)OCc1ccccc1
InChIInChI=1S/C22H24N2O6/c25-21(30-19-13-11-18(12-14-19)24(27)28)20(17-9-5-2-6-10-17)23-22(26)29-15-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,17,20H,2,5-6,9-10,15H2,(H,23,26)
InChIKeyDZBWHLLLEWZXQH-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.38
Rot. Bonds7

About (4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate

(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 18954401) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is (4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
PubChem CID18954401
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
SMILESO=C(NC(C(=O)Oc1ccc([N+](=O)[O-])cc1)C1CCCCC1)OCc1ccccc1
InChIInChI=1S/C22H24N2O6/c25-21(30-19-13-11-18(12-14-19)24(27)28)20(17-9-5-2-6-10-17)23-22(26)29-15-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,17,20H,2,5-6,9-10,15H2,(H,23,26)
InChIKeyDZBWHLLLEWZXQH-UHFFFAOYSA-N
XLogP4.38
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.38
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 587003
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
(2,5-dioxopyrrolidin-1-yl) (2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 154815014
ethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride
CID 160643008
[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate
CID 135315135
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid
CID 166063088
ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate
CID 175315244
(4-nitrophenyl) (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
CID 10503070
benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate
CID 178033060

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of (4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate (CID 18954401) is (4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for (4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for (4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate is O=C(NC(C(=O)Oc1ccc([N+](=O)[O-])cc1)C1CCCCC1)OCc1ccccc1.
What is the InChIKey of (4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is DZBWHLLLEWZXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c25-21(30-19-13-11-18(12-14-19)24(27)28)20(17-9-5-2-6-10-17)23-22(26)29-15-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,17,20H,2,5-6,9-10,15H2,(H,23,26).
What are the key properties of (4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate?
(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 412.44 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 18954401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).