methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate

C19H25NO6 — CID 90895680

IUPACmethyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)=C1CCCOCCOCC1
InChIInChI=1S/C19H25NO6/c1-23-18(21)17(16-8-5-10-24-12-13-25-11-9-16)20-19(22)26-14-15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3,(H,20,22)
InChIKeyXAPDKDGNJKUDNA-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.56
Rot. Bonds4

About methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate

methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 90895680) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate
PubChem CID90895680
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Namemethyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)=C1CCCOCCOCC1
InChIInChI=1S/C19H25NO6/c1-23-18(21)17(16-8-5-10-24-12-13-25-11-9-16)20-19(22)26-14-15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3,(H,20,22)
InChIKeyXAPDKDGNJKUDNA-UHFFFAOYSA-N
XLogP2.56
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate
CID 177369737
2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid
CID 69435379
2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid
CID 66718218
benzyl N-(oxan-4-ylideneamino)carbamate
CID 155765609
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985
benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane
CID 159435883
benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
CID 13291357
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-morpholin-4-ylcarbamate
CID 54530052

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate (CID 90895680) is methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate is COC(=O)C(NC(=O)OCc1ccccc1)=C1CCCOCCOCC1.
What is the InChIKey of methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is XAPDKDGNJKUDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-23-18(21)17(16-8-5-10-24-12-13-25-11-9-16)20-19(22)26-14-15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3,(H,20,22).
What are the key properties of methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate?
methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 363.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 90895680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).