methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate

C17H23NO4 — CID 69433708

IUPACmethyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
SMILESCOC(=O)C(=CCC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)11-10-14(15(19)21-4)18-16(20)22-12-13-8-6-5-7-9-13/h5-10H,11-12H2,1-4H3,(H,18,20)
InChIKeyCLTYKEQQRFBTLE-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.41
Rot. Bonds5

About methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate

methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate (PubChem CID 69433708) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
PubChem CID69433708
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
SMILESCOC(=O)C(=CCC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)11-10-14(15(19)21-4)18-16(20)22-12-13-8-6-5-7-9-13/h5-10H,11-12H2,1-4H3,(H,18,20)
InChIKeyCLTYKEQQRFBTLE-UHFFFAOYSA-N
XLogP3.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
CID 22329418
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate
CID 10762012
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)prop-2-enoate
CID 10820472
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 140541376
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
benzyl N-[(Z)-1-phenylprop-1-enyl]carbamate
CID 44603837

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate?
The IUPAC name of methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate (CID 69433708) is methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate.
What is the SMILES notation for methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate?
The canonical SMILES for methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate is COC(=O)C(=CCC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate?
The InChIKey is CLTYKEQQRFBTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)11-10-14(15(19)21-4)18-16(20)22-12-13-8-6-5-7-9-13/h5-10H,11-12H2,1-4H3,(H,18,20).
What are the key properties of methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate?
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate is sourced from PubChem (CID 69433708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).