[(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate

C19H23F2NO4 — CID 23659865

IUPAC[(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate
SMILESC=CCCC(=O)OC[C@@H](NC(=O)OCc1ccccc1)C(F)(F)CC=C
InChIInChI=1S/C19H23F2NO4/c1-3-5-11-17(23)25-14-16(19(20,21)12-4-2)22-18(24)26-13-15-9-7-6-8-10-15/h3-4,6-10,16H,1-2,5,11-14H2,(H,22,24)/t16-/m1/s1
InChIKeyXLWGQSNYNZDESO-MRXNPFEDSA-N
MW367.39 g/mol
LogP4.00
Rot. Bonds11

About [(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate

[(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate (PubChem CID 23659865) has the molecular formula C19H23F2NO4 and a molecular weight of 367.39 g/mol. Its IUPAC name is [(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate.

Molecular Properties

Compound Name[(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate
PubChem CID23659865
Molecular FormulaC19H23F2NO4
Molecular Weight367.39 g/mol
Exact Mass367.16
IUPAC Name[(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate
SMILESC=CCCC(=O)OC[C@@H](NC(=O)OCc1ccccc1)C(F)(F)CC=C
InChIInChI=1S/C19H23F2NO4/c1-3-5-11-17(23)25-14-16(19(20,21)12-4-2)22-18(24)26-13-15-9-7-6-8-10-15/h3-4,6-10,16H,1-2,5,11-14H2,(H,22,24)/t16-/m1/s1
InChIKeyXLWGQSNYNZDESO-MRXNPFEDSA-N
XLogP4.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 54.00
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 pent-4-enoate;pent-4-enoic acid
CID 160968601
methyl (2S,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204797
methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204804
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate
CID 130316482
diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate
CID 11962064
benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate
CID 142642454
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate
CID 102151861
methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate
CID 138979505
ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
CID 162782346
benzyl N-[(2R)-1-hydroxy-3,3-dimethylpent-4-en-2-yl]carbamate
CID 101410900

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate?
The IUPAC name of [(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate (CID 23659865) is [(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate.
What is the SMILES notation for [(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate?
The canonical SMILES for [(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate is C=CCCC(=O)OC[C@@H](NC(=O)OCc1ccccc1)C(F)(F)CC=C.
What is the InChIKey of [(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate?
The InChIKey is XLWGQSNYNZDESO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23F2NO4/c1-3-5-11-17(23)25-14-16(19(20,21)12-4-2)22-18(24)26-13-15-9-7-6-8-10-15/h3-4,6-10,16H,1-2,5,11-14H2,(H,22,24)/t16-/m1/s1.
What are the key properties of [(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate?
[(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate has a molecular weight of 367.39 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate is sourced from PubChem (CID 23659865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).