methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate

C14H17NO4 — CID 91321403

IUPACmethyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate
SMILESC=CC[C@@H](C(=O)NOCc1ccccc1)C(=O)OC
InChIInChI=1S/C14H17NO4/c1-3-7-12(14(17)18-2)13(16)15-19-10-11-8-5-4-6-9-11/h3-6,8-9,12H,1,7,10H2,2H3,(H,15,16)/t12-/m0/s1
InChIKeyPBORYQFZTVAPPM-LBPRGKRZSA-N
MW263.29 g/mol
LogP1.60
Rot. Bonds7

About methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate

methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate (PubChem CID 91321403) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate
PubChem CID91321403
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate
SMILESC=CC[C@@H](C(=O)NOCc1ccccc1)C(=O)OC
InChIInChI=1S/C14H17NO4/c1-3-7-12(14(17)18-2)13(16)15-19-10-11-8-5-4-6-9-11/h3-6,8-9,12H,1,7,10H2,2H3,(H,15,16)/t12-/m0/s1
InChIKeyPBORYQFZTVAPPM-LBPRGKRZSA-N
XLogP1.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
2-(phenylmethoxycarbamoyl)heptanoic acid
CID 87592184
ethyl 4-methyl-2-(phenylmethoxycarbamoyl)pentanoate
CID 10402138
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
2-bromo-3-methyl-N-phenylmethoxybutanamide
CID 64974144
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
2-amino-4-phenyl-N-phenylmethoxybutanamide
CID 76637297
2-amino-2-phenyl-N-phenylmethoxyacetamide
CID 64974988
2-hydroxy-5-methyl-N-phenylmethoxyhexanamide
CID 174417075

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate?
The IUPAC name of methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate (CID 91321403) is methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate?
The canonical SMILES for methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate is C=CC[C@@H](C(=O)NOCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate?
The InChIKey is PBORYQFZTVAPPM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-7-12(14(17)18-2)13(16)15-19-10-11-8-5-4-6-9-11/h3-6,8-9,12H,1,7,10H2,2H3,(H,15,16)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate?
methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate has a molecular weight of 263.29 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate is sourced from PubChem (CID 91321403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).