(2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid

C12H23NO3 — CID 176886938

IUPAC(2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@H]1C(CCCO)CCN1C(=O)O
InChIInChI=1S/C12H23NO3/c1-12(2,3)10-9(5-4-8-14)6-7-13(10)11(15)16/h9-10,14H,4-8H2,1-3H3,(H,15,16)/t9?,10-/m0/s1
InChIKeyHOBURRCGIPYHCC-AXDSSHIGSA-N
MW229.32 g/mol
LogP2.17
Rot. Bonds3

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

(2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid (PubChem CID 176886938) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid
PubChem CID176886938
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@H]1C(CCCO)CCN1C(=O)O
InChIInChI=1S/C12H23NO3/c1-12(2,3)10-9(5-4-8-14)6-7-13(10)11(15)16/h9-10,14H,4-8H2,1-3H3,(H,15,16)/t9?,10-/m0/s1
InChIKeyHOBURRCGIPYHCC-AXDSSHIGSA-N
XLogP2.17
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-3-(hydroxymethyl)piperidine-1-carboxylic acid
CID 67650436
(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid
CID 66906808
(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid
CID 176887173
4-(aminomethyl)-2-tert-butyl-3-methoxypiperidine-1-carboxylic acid
CID 66820004
(3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 86616786
2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid
CID 87167744
(3S,4S)-2-tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylic acid
CID 118167751
(2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid
CID 66614397
2-tert-butyl-4-[(1R,2S)-2-(2-hydroxyethyl)cyclopropyl]piperidine-1-carboxylic acid
CID 129275253
2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid
CID 175489037
2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid
CID 142685319
(3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid
CID 166745497

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid (CID 176886938) is (2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid is CC(C)(C)[C@@H]1C(CCCO)CCN1C(=O)O.
What is the InChIKey of (2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid?
The InChIKey is HOBURRCGIPYHCC-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)10-9(5-4-8-14)6-7-13(10)11(15)16/h9-10,14H,4-8H2,1-3H3,(H,15,16)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid?
(2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 2.17, 3 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-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 176886938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).