methyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate

C15H17NO5 — CID 175544203

IUPACmethyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate
SMILESCOC(=O)C=CC1COC1NC(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO5/c1-19-13(17)8-7-12-10-20-14(12)16-15(18)21-9-11-5-3-2-4-6-11/h2-8,12,14H,9-10H2,1H3,(H,16,18)
InChIKeyDVYNDYKCNAQZIK-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.61
Rot. Bonds5

About methyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate

methyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate (PubChem CID 175544203) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate
PubChem CID175544203
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate
SMILESCOC(=O)C=CC1COC1NC(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO5/c1-19-13(17)8-7-12-10-20-14(12)16-15(18)21-9-11-5-3-2-4-6-11/h2-8,12,14H,9-10H2,1H3,(H,16,18)
InChIKeyDVYNDYKCNAQZIK-UHFFFAOYSA-N
XLogP1.61
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.61
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

tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate
CID 67722160
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate
CID 102484180
benzyl N-[(3S,4S)-3-methyloxan-4-yl]carbamate
CID 59735018
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
(2S,4S)-4-(phenylmethoxycarbonylamino)oxolane-2-carboxylic acid
CID 166000781
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630
benzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate
CID 59984503
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate?
The IUPAC name of methyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate (CID 175544203) is methyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate is COC(=O)C=CC1COC1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate?
The InChIKey is DVYNDYKCNAQZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-19-13(17)8-7-12-10-20-14(12)16-15(18)21-9-11-5-3-2-4-6-11/h2-8,12,14H,9-10H2,1H3,(H,16,18).
What are the key properties of methyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate?
methyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate has a molecular weight of 291.30 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate is sourced from PubChem (CID 175544203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).