tert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate

C16H29NO4 — CID 69312763

IUPACtert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate
SMILESCCC(CNC(=O)[C@H]1CCC[C@@H](O)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-5-11(15(20)21-16(2,3)4)10-17-14(19)12-7-6-8-13(18)9-12/h11-13,18H,5-10H2,1-4H3,(H,17,19)/t11?,12-,13+/m0/s1
InChIKeySDRDIHAHEHJHAZ-LWNNLKQOSA-N
MW299.41 g/mol
LogP2.02
Rot. Bonds5

About tert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate

tert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate (PubChem CID 69312763) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate
PubChem CID69312763
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nametert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate
SMILESCCC(CNC(=O)[C@H]1CCC[C@@H](O)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-5-11(15(20)21-16(2,3)4)10-17-14(19)12-7-6-8-13(18)9-12/h11-13,18H,5-10H2,1-4H3,(H,17,19)/t11?,12-,13+/m0/s1
InChIKeySDRDIHAHEHJHAZ-LWNNLKQOSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate?
The IUPAC name of tert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate (CID 69312763) is tert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate.
What is the SMILES notation for tert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate?
The canonical SMILES for tert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate is CCC(CNC(=O)[C@H]1CCC[C@@H](O)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate?
The InChIKey is SDRDIHAHEHJHAZ-LWNNLKQOSA-N. The full InChI is InChI=1S/C16H29NO4/c1-5-11(15(20)21-16(2,3)4)10-17-14(19)12-7-6-8-13(18)9-12/h11-13,18H,5-10H2,1-4H3,(H,17,19)/t11?,12-,13+/m0/s1.
What are the key properties of tert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate?
tert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate has a molecular weight of 299.41 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate is sourced from PubChem (CID 69312763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).