(3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid

C11H19NO2 — CID 59493682

IUPAC(3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESCC(C)(C)C1C[C@@]12CN[C@H](C(=O)O)C2
InChIInChI=1S/C11H19NO2/c1-10(2,3)8-5-11(8)4-7(9(13)14)12-6-11/h7-8,12H,4-6H2,1-3H3,(H,13,14)/t7-,8?,11-/m0/s1
InChIKeyQRTIJONJUVDFPW-OIWJFHFHSA-N
MW197.28 g/mol
LogP1.49
Rot. Bonds1

About (3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid

(3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid (PubChem CID 59493682) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid
PubChem CID59493682
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESCC(C)(C)C1C[C@@]12CN[C@H](C(=O)O)C2
InChIInChI=1S/C11H19NO2/c1-10(2,3)8-5-11(8)4-7(9(13)14)12-6-11/h7-8,12H,4-6H2,1-3H3,(H,13,14)/t7-,8?,11-/m0/s1
InChIKeyQRTIJONJUVDFPW-OIWJFHFHSA-N
XLogP1.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,6S)-2-propan-2-yl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 59493460
(2S)-4,4-dibromopyrrolidine-2-carboxylic acid
CID 118556708
(2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid
CID 131853528
(2S)-4-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 54006314
(2S,4S)-4-fluoro-4-methylpyrrolidine-2-carboxylic acid
CID 154707113
(2S,4R)-4-fluoro-4-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 170166786
4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylic acid
CID 19003581
2,6-diazaspiro[3.4]octane-7-carboxylic acid
CID 165458055
(6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carboxylic acid;hydrochloride
CID 162760358
(2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid
CID 174845565
4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid
CID 10131225
(2S)-4-tert-butylpyrrolidine-2-carboxylic acid
CID 68652206

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid?
The IUPAC name of (3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid (CID 59493682) is (3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid.
What is the SMILES notation for (3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid?
The canonical SMILES for (3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid is CC(C)(C)C1C[C@@]12CN[C@H](C(=O)O)C2.
What is the InChIKey of (3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid?
The InChIKey is QRTIJONJUVDFPW-OIWJFHFHSA-N. The full InChI is InChI=1S/C11H19NO2/c1-10(2,3)8-5-11(8)4-7(9(13)14)12-6-11/h7-8,12H,4-6H2,1-3H3,(H,13,14)/t7-,8?,11-/m0/s1.
What are the key properties of (3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid?
(3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid has a molecular weight of 197.28 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid is sourced from PubChem (CID 59493682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).