methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate

C16H21NO4 — CID 101029645

IUPACmethyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate
SMILESC=CC(C(=O)OC)C(CC)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-4-13(15(18)20-3)14(5-2)17-16(19)21-11-12-9-7-6-8-10-12/h4,6-10,13-14H,1,5,11H2,2-3H3,(H,17,19)
InChIKeyDDZZBSOYLUYNPC-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.67
Rot. Bonds7

About methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate

methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 101029645) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate
PubChem CID101029645
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate
SMILESC=CC(C(=O)OC)C(CC)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-4-13(15(18)20-3)14(5-2)17-16(19)21-11-12-9-7-6-8-10-12/h4,6-10,13-14H,1,5,11H2,2-3H3,(H,17,19)
InChIKeyDDZZBSOYLUYNPC-UHFFFAOYSA-N
XLogP2.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate 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

benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate
CID 175200641
benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate
CID 101429851
methyl 3-methylidene-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11357835
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780336
benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 15295900
benzyl N-[2-[(2-methylpropan-2-yl)oxy]pentan-3-yl]carbamate
CID 22951368

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate (CID 101029645) is methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate is C=CC(C(=O)OC)C(CC)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is DDZZBSOYLUYNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-13(15(18)20-3)14(5-2)17-16(19)21-11-12-9-7-6-8-10-12/h4,6-10,13-14H,1,5,11H2,2-3H3,(H,17,19).
What are the key properties of methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate?
methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 291.35 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 101029645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).