ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C19H27NO5 — CID 67105255

IUPACethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCCOC(=O)C(CC)(CC)C(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO5/c1-5-19(6-2,17(22)24-7-3)16(21)14(4)20-18(23)25-13-15-11-9-8-10-12-15/h8-12,14H,5-7,13H2,1-4H3,(H,20,23)
InChIKeyCJCUYQFCHOEUPZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.24
Rot. Bonds9

About ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate

ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 67105255) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID67105255
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nameethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCCOC(=O)C(CC)(CC)C(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO5/c1-5-19(6-2,17(22)24-7-3)16(21)14(4)20-18(23)25-13-15-11-9-8-10-12-15/h8-12,14H,5-7,13H2,1-4H3,(H,20,23)
InChIKeyCJCUYQFCHOEUPZ-UHFFFAOYSA-N
XLogP3.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate
CID 14134880
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 67105255) is ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate is CCOC(=O)C(CC)(CC)C(=O)C(C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is CJCUYQFCHOEUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-5-19(6-2,17(22)24-7-3)16(21)14(4)20-18(23)25-13-15-11-9-8-10-12-15/h8-12,14H,5-7,13H2,1-4H3,(H,20,23).
What are the key properties of ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 349.43 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 67105255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).