methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate

C17H19F2NO4 — CID 140541376

IUPACmethyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/C1CC(F)C(F)C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H19F2NO4/c1-23-16(21)15(9-12-7-13(18)14(19)8-12)20-17(22)24-10-11-5-3-2-4-6-11/h2-6,9,12-14H,7-8,10H2,1H3,(H,20,22)/b15-9-
InChIKeySGAKFQGGFAYKMR-DHDCSXOGSA-N
MW339.34 g/mol
LogP3.06
Rot. Bonds5

About methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate

methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate (PubChem CID 140541376) has the molecular formula C17H19F2NO4 and a molecular weight of 339.34 g/mol. Its IUPAC name is methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
PubChem CID140541376
Molecular FormulaC17H19F2NO4
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Namemethyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/C1CC(F)C(F)C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H19F2NO4/c1-23-16(21)15(9-12-7-13(18)14(19)8-12)20-17(22)24-10-11-5-3-2-4-6-11/h2-6,9,12-14H,7-8,10H2,1H3,(H,20,22)/b15-9-
InChIKeySGAKFQGGFAYKMR-DHDCSXOGSA-N
XLogP3.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 53.06
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 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
methyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 101121800
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 118470031
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate
CID 10762012
methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate
CID 177369737

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate (CID 140541376) is methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate is COC(=O)/C(=C/C1CC(F)C(F)C1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The InChIKey is SGAKFQGGFAYKMR-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H19F2NO4/c1-23-16(21)15(9-12-7-13(18)14(19)8-12)20-17(22)24-10-11-5-3-2-4-6-11/h2-6,9,12-14H,7-8,10H2,1H3,(H,20,22)/b15-9-.
What are the key properties of methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate has a molecular weight of 339.34 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate is sourced from PubChem (CID 140541376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).