benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate

C19H25NO4 — CID 10882117

IUPACbenzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate
SMILESCC(=O)C(CC(=O)OCc1ccccc1)NC(=O)C1CCCCC1
InChIInChI=1S/C19H25NO4/c1-14(21)17(20-19(23)16-10-6-3-7-11-16)12-18(22)24-13-15-8-4-2-5-9-15/h2,4-5,8-9,16-17H,3,6-7,10-13H2,1H3,(H,20,23)
InChIKeyPQSTVNFVRIOKDE-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.77
Rot. Bonds7

About benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate

benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate (PubChem CID 10882117) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate.

Molecular Properties

Compound Namebenzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate
PubChem CID10882117
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namebenzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate
SMILESCC(=O)C(CC(=O)OCc1ccccc1)NC(=O)C1CCCCC1
InChIInChI=1S/C19H25NO4/c1-14(21)17(20-19(23)16-10-6-3-7-11-16)12-18(22)24-13-15-8-4-2-5-9-15/h2,4-5,8-9,16-17H,3,6-7,10-13H2,1H3,(H,20,23)
InChIKeyPQSTVNFVRIOKDE-UHFFFAOYSA-N
XLogP2.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618
benzyl 3-benzamido-4-oxopentanoate
CID 19261358
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate
CID 70538797
dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate
CID 101092020
4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate
CID 89154134
dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate
CID 7322838
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]cyclohexanecarboxamide
CID 7064689
benzyl (Z)-2-(cyclopentanecarbonylamino)-3-methylpent-2-enoate
CID 100937539
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
benzyl 2-(cyclopropanecarbonylamino)acetate
CID 26878245
benzyl 3-acetyl-5-oxohexanoate
CID 90944680

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate?
The IUPAC name of benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate (CID 10882117) is benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate.
What is the SMILES notation for benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate?
The canonical SMILES for benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate is CC(=O)C(CC(=O)OCc1ccccc1)NC(=O)C1CCCCC1.
What is the InChIKey of benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate?
The InChIKey is PQSTVNFVRIOKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-14(21)17(20-19(23)16-10-6-3-7-11-16)12-18(22)24-13-15-8-4-2-5-9-15/h2,4-5,8-9,16-17H,3,6-7,10-13H2,1H3,(H,20,23).
What are the key properties of benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate?
benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate has a molecular weight of 331.41 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate is sourced from PubChem (CID 10882117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).