ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate

C19H27NO5 — CID 121286565

IUPACethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate
SMILESCCOC(=O)CC(=O)C(CC)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO5/c1-3-16(17(21)13-18(22)24-4-2)11-8-12-20-19(23)25-14-15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3,(H,20,23)
InChIKeyPDBBJARWIPXLPI-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.24
Rot. Bonds11

About ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate

ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate (PubChem CID 121286565) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate.

Molecular Properties

Compound Nameethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate
PubChem CID121286565
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nameethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate
SMILESCCOC(=O)CC(=O)C(CC)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO5/c1-3-16(17(21)13-18(22)24-4-2)11-8-12-20-19(23)25-14-15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3,(H,20,23)
InChIKeyPDBBJARWIPXLPI-UHFFFAOYSA-N
XLogP3.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-ethyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 58058033
1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate
CID 154125275
ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate
CID 158070429
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
benzyl N-(6-methylheptyl)carbamate
CID 59918495
ethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate
CID 68638994
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
CID 10903835
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate?
The IUPAC name of ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate (CID 121286565) is ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate.
What is the SMILES notation for ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate?
The canonical SMILES for ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate is CCOC(=O)CC(=O)C(CC)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate?
The InChIKey is PDBBJARWIPXLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-3-16(17(21)13-18(22)24-4-2)11-8-12-20-19(23)25-14-15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3,(H,20,23).
What are the key properties of ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate?
ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate has a molecular weight of 349.43 g/mol, XLogP of 3.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 121286565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).