methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate

C23H25NO4 — CID 11222703

IUPACmethyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)=C1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H25NO4/c1-27-22(25)21(24-23(26)28-16-17-8-4-2-5-9-17)20-14-12-19(13-15-20)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,24,26)/b21-20-
InChIKeyBOEZBTYMVAURLT-MRCUWXFGSA-N
MW379.46 g/mol
LogP4.70
Rot. Bonds5

About methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate

methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 11222703) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate
PubChem CID11222703
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Namemethyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)=C1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H25NO4/c1-27-22(25)21(24-23(26)28-16-17-8-4-2-5-9-17)20-14-12-19(13-15-20)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,24,26)/b21-20-
InChIKeyBOEZBTYMVAURLT-MRCUWXFGSA-N
XLogP4.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate
CID 177369737
methyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate
CID 70825325
methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate
CID 90895680
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 140541376
2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid
CID 69435379
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
benzyl N-(C-methoxycarbonimidoyl)carbamate
CID 139267837
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid
CID 66718218

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate (CID 11222703) is methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate is COC(=O)C(NC(=O)OCc1ccccc1)=C1CCC(c2ccccc2)CC1.
What is the InChIKey of methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is BOEZBTYMVAURLT-MRCUWXFGSA-N. The full InChI is InChI=1S/C23H25NO4/c1-27-22(25)21(24-23(26)28-16-17-8-4-2-5-9-17)20-14-12-19(13-15-20)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,24,26)/b21-20-.
What are the key properties of methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate?
methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 379.46 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 11222703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).