methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate

C16H21NO4 — CID 15295900

IUPACmethyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C16H21NO4/c1-5-16(2,3)13(14(18)20-4)17-15(19)21-11-12-9-7-6-8-10-12/h5-10,13H,1,11H2,2-4H3,(H,17,19)
InChIKeyNWFQDKFBFFLBCY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.67
Rot. Bonds6

About methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate

methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 15295900) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
PubChem CID15295900
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C16H21NO4/c1-5-16(2,3)13(14(18)20-4)17-15(19)21-11-12-9-7-6-8-10-12/h5-10,13H,1,11H2,2-4H3,(H,17,19)
InChIKeyNWFQDKFBFFLBCY-UHFFFAOYSA-N
XLogP2.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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'}

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Related Compounds

benzyl N-[(2R)-1-hydroxy-3,3-dimethylpent-4-en-2-yl]carbamate
CID 101410900
benzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate
CID 101433940
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
methyl 3-methylidene-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11357835
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 101029645
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
benzyl N-[(3S)-2-(2-benzylhydrazinyl)-4,4-dimethylpent-1-en-3-yl]carbamate
CID 89192593
benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The IUPAC name of methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 15295900) is methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The canonical SMILES for methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The InChIKey is NWFQDKFBFFLBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-16(2,3)13(14(18)20-4)17-15(19)21-11-12-9-7-6-8-10-12/h5-10,13H,1,11H2,2-4H3,(H,17,19).
What are the key properties of methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate?
methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 291.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 15295900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).