methyl (3S)-3-[(1-ethylcyclohexyl)methoxycarbonylamino]-2-oxoheptanoate

C18H31NO5 — CID 11186903

IUPACmethyl (3S)-3-[(1-ethylcyclohexyl)methoxycarbonylamino]-2-oxoheptanoate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCCCC1)C(=O)C(=O)OC
InChIInChI=1S/C18H31NO5/c1-4-6-10-14(15(20)16(21)23-3)19-17(22)24-13-18(5-2)11-8-7-9-12-18/h14H,4-13H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyNSZKZHXKCSATRJ-AWEZNQCLSA-N
MW341.45 g/mol
LogP3.37
Rot. Bonds9

About methyl (3S)-3-[(1-ethylcyclohexyl)methoxycarbonylamino]-2-oxoheptanoate

methyl (3S)-3-[(1-ethylcyclohexyl)methoxycarbonylamino]-2-oxoheptanoate (PubChem CID 11186903) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl (3S)-3-[(1-ethylcyclohexyl)methoxycarbonylamino]-2-oxoheptanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(1-ethylcyclohexyl)methoxycarbonylamino]-2-oxoheptanoate
PubChem CID11186903
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Namemethyl (3S)-3-[(1-ethylcyclohexyl)methoxycarbonylamino]-2-oxoheptanoate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCCCC1)C(=O)C(=O)OC
InChIInChI=1S/C18H31NO5/c1-4-6-10-14(15(20)16(21)23-3)19-17(22)24-13-18(5-2)11-8-7-9-12-18/h14H,4-13H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyNSZKZHXKCSATRJ-AWEZNQCLSA-N
XLogP3.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(1-ethylcyclohexyl)methoxycarbonylamino]-2-oxoheptanoate?
The IUPAC name of methyl (3S)-3-[(1-ethylcyclohexyl)methoxycarbonylamino]-2-oxoheptanoate (CID 11186903) is methyl (3S)-3-[(1-ethylcyclohexyl)methoxycarbonylamino]-2-oxoheptanoate.
What is the SMILES notation for methyl (3S)-3-[(1-ethylcyclohexyl)methoxycarbonylamino]-2-oxoheptanoate?
The canonical SMILES for methyl (3S)-3-[(1-ethylcyclohexyl)methoxycarbonylamino]-2-oxoheptanoate is CCCC[C@H](NC(=O)OCC1(CC)CCCCC1)C(=O)C(=O)OC.
What is the InChIKey of methyl (3S)-3-[(1-ethylcyclohexyl)methoxycarbonylamino]-2-oxoheptanoate?
The InChIKey is NSZKZHXKCSATRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H31NO5/c1-4-6-10-14(15(20)16(21)23-3)19-17(22)24-13-18(5-2)11-8-7-9-12-18/h14H,4-13H2,1-3H3,(H,19,22)/t14-/m0/s1.
What are the key properties of methyl (3S)-3-[(1-ethylcyclohexyl)methoxycarbonylamino]-2-oxoheptanoate?
methyl (3S)-3-[(1-ethylcyclohexyl)methoxycarbonylamino]-2-oxoheptanoate has a molecular weight of 341.45 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(1-ethylcyclohexyl)methoxycarbonylamino]-2-oxoheptanoate is sourced from PubChem (CID 11186903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).