ethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate

C16H27NO4 — CID 95776438

IUPACethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(N(C)C(=O)[C@H]2CCOC2)CCCCC1
InChIInChI=1S/C16H27NO4/c1-3-21-14(18)11-16(8-5-4-6-9-16)17(2)15(19)13-7-10-20-12-13/h13H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyWJAXVRRLUJCJPF-ZDUSSCGKSA-N
MW297.40 g/mol
LogP2.14
Rot. Bonds5

About ethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate

ethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate (PubChem CID 95776438) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate
PubChem CID95776438
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nameethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(N(C)C(=O)[C@H]2CCOC2)CCCCC1
InChIInChI=1S/C16H27NO4/c1-3-21-14(18)11-16(8-5-4-6-9-16)17(2)15(19)13-7-10-20-12-13/h13H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyWJAXVRRLUJCJPF-ZDUSSCGKSA-N
XLogP2.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-[1-[methyl(oxolane-3-carbonyl)amino]cyclohexyl]acetate
CID 72127090
Ethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate
CID 134524397
Ethyl 3-cyclohexyl-3-[ethoxycarbonyl(ethyl)amino]propanoate
CID 141761524
Ethyl 3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoate
CID 141761528
Ethyl 3-cyclohexyl-3-[ethoxycarbonyl(propyl)amino]propanoate
CID 141761555
Methyl 2-[1-(oxolane-3-carbonyl)piperidin-2-yl]acetate
CID 61279313
Methyl 2-[1-(2,4,5-trimethyloxolane-3-carbonyl)piperidin-2-yl]acetate
CID 65160149
2-[1-[Methyl-[2-(oxolan-2-yl)acetyl]amino]cyclohexyl]acetic acid
CID 65237939
2-[1-[Methyl(oxane-4-carbonyl)amino]cyclohexyl]acetic acid
CID 65238139
2-[1-[(4-Ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid
CID 65238289
2-[1-[Methyl(3-propoxypropanoyl)amino]cyclohexyl]acetic acid
CID 65242775
2-[1-[Methyl(oxolane-3-carbonyl)amino]cyclohexyl]acetic acid
CID 65242964

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate (CID 95776438) is ethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate is CCOC(=O)CC1(N(C)C(=O)[C@H]2CCOC2)CCCCC1.
What is the InChIKey of ethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate?
The InChIKey is WJAXVRRLUJCJPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27NO4/c1-3-21-14(18)11-16(8-5-4-6-9-16)17(2)15(19)13-7-10-20-12-13/h13H,3-12H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate?
ethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate has a molecular weight of 297.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 95776438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).