(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid

C9H17NO3 — CID 66906808

IUPAC(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@H]1C(O)CCN1C(=O)O
InChIInChI=1S/C9H17NO3/c1-9(2,3)7-6(11)4-5-10(7)8(12)13/h6-7,11H,4-5H2,1-3H3,(H,12,13)/t6?,7-/m1/s1
InChIKeyRBHQMKPFZUCTPS-COBSHVIPSA-N
MW187.24 g/mol
LogP1.15
Rot. Bonds

About (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid

(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 66906808) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid
PubChem CID66906808
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@H]1C(O)CCN1C(=O)O
InChIInChI=1S/C9H17NO3/c1-9(2,3)7-6(11)4-5-10(7)8(12)13/h6-7,11H,4-5H2,1-3H3,(H,12,13)/t6?,7-/m1/s1
InChIKeyRBHQMKPFZUCTPS-COBSHVIPSA-N
XLogP1.15
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

US10214537, Example 142
CID 132220325
tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 11008972
tert-Butyl 4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 14117009
tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 14117010
rac-tert-butyl (2R,3R)-3-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 14491998
Tert-butyl 4-hydroxy-2-(propan-2-yl)pyrrolidine-1-carboxylate
CID 23589003
rac-tert-butyl (2R,3S)-3-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 45096721
tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 56846373
1,1-Dimethylethyl (2S,3S)-3-hydroxy-2-methyl-1-pyrrolidinecarboxylate
CID 59273034
1,1-Dimethylethyl (2R,4S)-4-hydroxy-2-methyl-1-pyrrolidinecarboxylate
CID 60010001
Tert-butyl 2-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 82393813
Tert-butyl 3-hydroxy-2,2-dimethylpyrrolidine-1-carboxylate
CID 112486525

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid (CID 66906808) is (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid is CC(C)(C)[C@H]1C(O)CCN1C(=O)O.
What is the InChIKey of (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is RBHQMKPFZUCTPS-COBSHVIPSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)7-6(11)4-5-10(7)8(12)13/h6-7,11H,4-5H2,1-3H3,(H,12,13)/t6?,7-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid?
(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 187.24 g/mol, XLogP of 1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66906808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).