tert-butyl 2-[(3-hydroxycyclohexanecarbonyl)amino]-2-methylbutanoate

C16H29NO4 — CID 21082797

IUPACtert-butyl 2-[(3-hydroxycyclohexanecarbonyl)amino]-2-methylbutanoate
SMILESCCC(C)(NC(=O)C1CCCC(O)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-6-16(5,14(20)21-15(2,3)4)17-13(19)11-8-7-9-12(18)10-11/h11-12,18H,6-10H2,1-5H3,(H,17,19)
InChIKeyYQJOQINJBYPXEF-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.16
Rot. Bonds4

About tert-butyl 2-[(3-hydroxycyclohexanecarbonyl)amino]-2-methylbutanoate

tert-butyl 2-[(3-hydroxycyclohexanecarbonyl)amino]-2-methylbutanoate (PubChem CID 21082797) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl 2-[(3-hydroxycyclohexanecarbonyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[(3-hydroxycyclohexanecarbonyl)amino]-2-methylbutanoate
PubChem CID21082797
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nametert-butyl 2-[(3-hydroxycyclohexanecarbonyl)amino]-2-methylbutanoate
SMILESCCC(C)(NC(=O)C1CCCC(O)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-6-16(5,14(20)21-15(2,3)4)17-13(19)11-8-7-9-12(18)10-11/h11-12,18H,6-10H2,1-5H3,(H,17,19)
InChIKeyYQJOQINJBYPXEF-UHFFFAOYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-hydroxycyclohexanecarbonyl)amino]-2-methylbutanoate?
The IUPAC name of tert-butyl 2-[(3-hydroxycyclohexanecarbonyl)amino]-2-methylbutanoate (CID 21082797) is tert-butyl 2-[(3-hydroxycyclohexanecarbonyl)amino]-2-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[(3-hydroxycyclohexanecarbonyl)amino]-2-methylbutanoate?
The canonical SMILES for tert-butyl 2-[(3-hydroxycyclohexanecarbonyl)amino]-2-methylbutanoate is CCC(C)(NC(=O)C1CCCC(O)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3-hydroxycyclohexanecarbonyl)amino]-2-methylbutanoate?
The InChIKey is YQJOQINJBYPXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-6-16(5,14(20)21-15(2,3)4)17-13(19)11-8-7-9-12(18)10-11/h11-12,18H,6-10H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl 2-[(3-hydroxycyclohexanecarbonyl)amino]-2-methylbutanoate?
tert-butyl 2-[(3-hydroxycyclohexanecarbonyl)amino]-2-methylbutanoate has a molecular weight of 299.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-hydroxycyclohexanecarbonyl)amino]-2-methylbutanoate is sourced from PubChem (CID 21082797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).