tert-butyl (3R)-3-(hydroxymethyl)-5-(2-methylpropylamino)pentanoate

C14H29NO3 — CID 58234346

IUPACtert-butyl (3R)-3-(hydroxymethyl)-5-(2-methylpropylamino)pentanoate
SMILESCC(C)CNCC[C@@H](CO)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO3/c1-11(2)9-15-7-6-12(10-16)8-13(17)18-14(3,4)5/h11-12,15-16H,6-10H2,1-5H3/t12-/m1/s1
InChIKeyCEZKSWFCRIPBLZ-GFCCVEGCSA-N
MW259.39 g/mol
LogP1.96
Rot. Bonds8

About tert-butyl (3R)-3-(hydroxymethyl)-5-(2-methylpropylamino)pentanoate

tert-butyl (3R)-3-(hydroxymethyl)-5-(2-methylpropylamino)pentanoate (PubChem CID 58234346) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-(hydroxymethyl)-5-(2-methylpropylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(hydroxymethyl)-5-(2-methylpropylamino)pentanoate
PubChem CID58234346
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Nametert-butyl (3R)-3-(hydroxymethyl)-5-(2-methylpropylamino)pentanoate
SMILESCC(C)CNCC[C@@H](CO)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO3/c1-11(2)9-15-7-6-12(10-16)8-13(17)18-14(3,4)5/h11-12,15-16H,6-10H2,1-5H3/t12-/m1/s1
InChIKeyCEZKSWFCRIPBLZ-GFCCVEGCSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(hydroxymethyl)-5-(2-methylpropylamino)pentanoate?
The IUPAC name of tert-butyl (3R)-3-(hydroxymethyl)-5-(2-methylpropylamino)pentanoate (CID 58234346) is tert-butyl (3R)-3-(hydroxymethyl)-5-(2-methylpropylamino)pentanoate.
What is the SMILES notation for tert-butyl (3R)-3-(hydroxymethyl)-5-(2-methylpropylamino)pentanoate?
The canonical SMILES for tert-butyl (3R)-3-(hydroxymethyl)-5-(2-methylpropylamino)pentanoate is CC(C)CNCC[C@@H](CO)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-(hydroxymethyl)-5-(2-methylpropylamino)pentanoate?
The InChIKey is CEZKSWFCRIPBLZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H29NO3/c1-11(2)9-15-7-6-12(10-16)8-13(17)18-14(3,4)5/h11-12,15-16H,6-10H2,1-5H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(hydroxymethyl)-5-(2-methylpropylamino)pentanoate?
tert-butyl (3R)-3-(hydroxymethyl)-5-(2-methylpropylamino)pentanoate has a molecular weight of 259.39 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(hydroxymethyl)-5-(2-methylpropylamino)pentanoate is sourced from PubChem (CID 58234346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).