methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate

C22H23NO5 — CID 177369737

IUPACmethyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)=C1CC(OCc2ccccc2)C1
InChIInChI=1S/C22H23NO5/c1-26-21(24)20(23-22(25)28-15-17-10-6-3-7-11-17)18-12-19(13-18)27-14-16-8-4-2-5-9-16/h2-11,19H,12-15H2,1H3,(H,23,25)/b20-18-
InChIKeyLRHPVBXSBDVVRH-ZZEZOPTASA-N
MW381.43 g/mol
LogP3.72
Rot. Bonds7

About methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate

methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate (PubChem CID 177369737) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate
PubChem CID177369737
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namemethyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)=C1CC(OCc2ccccc2)C1
InChIInChI=1S/C22H23NO5/c1-26-21(24)20(23-22(25)28-15-17-10-6-3-7-11-17)18-12-19(13-18)27-14-16-8-4-2-5-9-16/h2-11,19H,12-15H2,1H3,(H,23,25)/b20-18-
InChIKeyLRHPVBXSBDVVRH-ZZEZOPTASA-N
XLogP3.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate
CID 11222703
methyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate
CID 70825325
methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate
CID 90895680
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-(C-methoxycarbonimidoyl)carbamate
CID 139267837
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985
benzyl N-[2-(3-phenylmethoxyazetidin-1-yl)ethyl]carbamate
CID 137333145
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
benzyl N-carbamothioylcarbamate
CID 23366039

Frequently Asked Questions

What is the IUPAC name of methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate?
The IUPAC name of methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate (CID 177369737) is methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate.
What is the SMILES notation for methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate?
The canonical SMILES for methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate is COC(=O)C(NC(=O)OCc1ccccc1)=C1CC(OCc2ccccc2)C1.
What is the InChIKey of methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate?
The InChIKey is LRHPVBXSBDVVRH-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H23NO5/c1-26-21(24)20(23-22(25)28-15-17-10-6-3-7-11-17)18-12-19(13-18)27-14-16-8-4-2-5-9-16/h2-11,19H,12-15H2,1H3,(H,23,25)/b20-18-.
What are the key properties of methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate?
methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate has a molecular weight of 381.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate is sourced from PubChem (CID 177369737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).