tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate

C9H19NO3 — CID 87468995

IUPACtert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)[C@H](N)O
InChIInChI=1S/C9H19NO3/c1-5-6(7(10)11)8(12)13-9(2,3)4/h6-7,11H,5,10H2,1-4H3/t6?,7-/m1/s1
InChIKeyCLWCTACKHJFWBV-COBSHVIPSA-N
MW189.25 g/mol
LogP0.63
Rot. Bonds3

About tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate

tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate (PubChem CID 87468995) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate
PubChem CID87468995
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Nametert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)[C@H](N)O
InChIInChI=1S/C9H19NO3/c1-5-6(7(10)11)8(12)13-9(2,3)4/h6-7,11H,5,10H2,1-4H3/t6?,7-/m1/s1
InChIKeyCLWCTACKHJFWBV-COBSHVIPSA-N
XLogP0.63
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate
CID 87467691
tert-butyl (2R)-2-aminobutanoate
CID 13283520
(2S)-2-[amino(hydroxy)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174431391
ditert-butyl 2-amino-3-(aminomethyl)butanedioate
CID 154956810
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
CID 86645806
tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate
CID 15866780
tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
tert-butyl 2-amino-2-ethoxyacetate
CID 151650048
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819
tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane
CID 174607733

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate?
The IUPAC name of tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate (CID 87468995) is tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate.
What is the SMILES notation for tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate?
The canonical SMILES for tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate is CCC(C(=O)OC(C)(C)C)[C@H](N)O.
What is the InChIKey of tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate?
The InChIKey is CLWCTACKHJFWBV-COBSHVIPSA-N. The full InChI is InChI=1S/C9H19NO3/c1-5-6(7(10)11)8(12)13-9(2,3)4/h6-7,11H,5,10H2,1-4H3/t6?,7-/m1/s1.
What are the key properties of tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate?
tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate has a molecular weight of 189.25 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate is sourced from PubChem (CID 87468995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).