ethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate

C16H19F2NO4 — CID 10042090

IUPACethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate
SMILESC=CCC(F)(F)C(NC(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C16H19F2NO4/c1-3-10-16(17,18)13(14(20)22-4-2)19-15(21)23-11-12-8-6-5-7-9-12/h3,5-9,13H,1,4,10-11H2,2H3,(H,19,21)
InChIKeyBJCOOIPSRIRFHE-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.06
Rot. Bonds8

About ethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate

ethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate (PubChem CID 10042090) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is ethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

Compound Nameethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate
PubChem CID10042090
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Nameethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate
SMILESC=CCC(F)(F)C(NC(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C16H19F2NO4/c1-3-10-16(17,18)13(14(20)22-4-2)19-15(21)23-11-12-8-6-5-7-9-12/h3,5-9,13H,1,4,10-11H2,2H3,(H,19,21)
InChIKeyBJCOOIPSRIRFHE-UHFFFAOYSA-N
XLogP3.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.06
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

N-carbobenzyloxyalanine
CID 736104
Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamate
CID 697922
N-tert-Butoxycarbonyl-L-aspartic acid beta-benzyl ester
CID 1581888
N-Carbobenzoyl-DL-valine
CID 97743
L-Glutamic acid, N-((phenylmethoxy)carbonyl)-
CID 70866
Z-VAD-fmk
CID 5497174
Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
N-Cbz-d-alanine
CID 70832
N-Carbobenzyloxy-D-serine-beta-lactone
CID 489183
N-alpha-t-Butyloxycarbonyl-D-glutamic acid benzyl ester
CID 7010515
benzyl N-(2-oxooxolan-3-yl)carbamate
CID 301122

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate?
The IUPAC name of ethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate (CID 10042090) is ethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate.
What is the SMILES notation for ethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate?
The canonical SMILES for ethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate is C=CCC(F)(F)C(NC(=O)OCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate?
The InChIKey is BJCOOIPSRIRFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-3-10-16(17,18)13(14(20)22-4-2)19-15(21)23-11-12-8-6-5-7-9-12/h3,5-9,13H,1,4,10-11H2,2H3,(H,19,21).
What are the key properties of ethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate?
ethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 327.33 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 10042090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).