tert-butyl (3R)-3-[di(propan-2-yl)amino]-4-methylpentanoate

C16H33NO2 — CID 134989168

IUPACtert-butyl (3R)-3-[di(propan-2-yl)amino]-4-methylpentanoate
SMILESCC(C)[C@@H](CC(=O)OC(C)(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C16H33NO2/c1-11(2)14(17(12(3)4)13(5)6)10-15(18)19-16(7,8)9/h11-14H,10H2,1-9H3/t14-/m1/s1
InChIKeyQNALDMAUBLLWRL-CQSZACIVSA-N
MW271.44 g/mol
LogP3.86
Rot. Bonds6

About tert-butyl (3R)-3-[di(propan-2-yl)amino]-4-methylpentanoate

tert-butyl (3R)-3-[di(propan-2-yl)amino]-4-methylpentanoate (PubChem CID 134989168) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is tert-butyl (3R)-3-[di(propan-2-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[di(propan-2-yl)amino]-4-methylpentanoate
PubChem CID134989168
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Nametert-butyl (3R)-3-[di(propan-2-yl)amino]-4-methylpentanoate
SMILESCC(C)[C@@H](CC(=O)OC(C)(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C16H33NO2/c1-11(2)14(17(12(3)4)13(5)6)10-15(18)19-16(7,8)9/h11-14H,10H2,1-9H3/t14-/m1/s1
InChIKeyQNALDMAUBLLWRL-CQSZACIVSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[di(propan-2-yl)amino]-4-methylpentanoate?
The IUPAC name of tert-butyl (3R)-3-[di(propan-2-yl)amino]-4-methylpentanoate (CID 134989168) is tert-butyl (3R)-3-[di(propan-2-yl)amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (3R)-3-[di(propan-2-yl)amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (3R)-3-[di(propan-2-yl)amino]-4-methylpentanoate is CC(C)[C@@H](CC(=O)OC(C)(C)C)N(C(C)C)C(C)C.
What is the InChIKey of tert-butyl (3R)-3-[di(propan-2-yl)amino]-4-methylpentanoate?
The InChIKey is QNALDMAUBLLWRL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H33NO2/c1-11(2)14(17(12(3)4)13(5)6)10-15(18)19-16(7,8)9/h11-14H,10H2,1-9H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[di(propan-2-yl)amino]-4-methylpentanoate?
tert-butyl (3R)-3-[di(propan-2-yl)amino]-4-methylpentanoate has a molecular weight of 271.44 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[di(propan-2-yl)amino]-4-methylpentanoate is sourced from PubChem (CID 134989168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).