1-(1-acetyloxyethyl)-4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid

C16H27NO5 — CID 142826846

IUPAC1-(1-acetyloxyethyl)-4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid
SMILESCC(=O)OC(C)C1(C(=O)O)CCC(NC2CCOCC2)CC1
InChIInChI=1S/C16H27NO5/c1-11(22-12(2)18)16(15(19)20)7-3-13(4-8-16)17-14-5-9-21-10-6-14/h11,13-14,17H,3-10H2,1-2H3,(H,19,20)
InChIKeyPAIWKWIOGICVGZ-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.72
Rot. Bonds5

About 1-(1-acetyloxyethyl)-4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid

1-(1-acetyloxyethyl)-4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 142826846) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-(1-acetyloxyethyl)-4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-acetyloxyethyl)-4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid
PubChem CID142826846
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name1-(1-acetyloxyethyl)-4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid
SMILESCC(=O)OC(C)C1(C(=O)O)CCC(NC2CCOCC2)CC1
InChIInChI=1S/C16H27NO5/c1-11(22-12(2)18)16(15(19)20)7-3-13(4-8-16)17-14-5-9-21-10-6-14/h11,13-14,17H,3-10H2,1-2H3,(H,19,20)
InChIKeyPAIWKWIOGICVGZ-UHFFFAOYSA-N
XLogP1.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyloxyethyl)-4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1-acetyloxyethyl)-4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid (CID 142826846) is 1-(1-acetyloxyethyl)-4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1-acetyloxyethyl)-4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1-acetyloxyethyl)-4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid is CC(=O)OC(C)C1(C(=O)O)CCC(NC2CCOCC2)CC1.
What is the InChIKey of 1-(1-acetyloxyethyl)-4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is PAIWKWIOGICVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-11(22-12(2)18)16(15(19)20)7-3-13(4-8-16)17-14-5-9-21-10-6-14/h11,13-14,17H,3-10H2,1-2H3,(H,19,20).
What are the key properties of 1-(1-acetyloxyethyl)-4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid?
1-(1-acetyloxyethyl)-4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 313.39 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyloxyethyl)-4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142826846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).