(2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid

C13H25NO2 — CID 122038699

IUPAC(2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)C(CN1CCC[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C13H25NO2/c1-9(2)11(10(3)4)8-14-7-5-6-12(14)13(15)16/h9-12H,5-8H2,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyKMEARNCWPNIIHU-LBPRGKRZSA-N
MW227.35 g/mol
LogP2.46
Rot. Bonds5

About (2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid (PubChem CID 122038699) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid
PubChem CID122038699
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)C(CN1CCC[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C13H25NO2/c1-9(2)11(10(3)4)8-14-7-5-6-12(14)13(15)16/h9-12H,5-8H2,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyKMEARNCWPNIIHU-LBPRGKRZSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(2-methylpropyl)pyrrolidine-2-carboxylic acid;sulfane
CID 160932725
1-ethylpyrrolidine-2-carboxylic acid
CID 19371949
CID 66737893
CID 66737893
(2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid
CID 86749247
(2S)-1-(3-methylbutyl)pyrrolidine-2-carboxylic acid
CID 28819351
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
1-(2-oxobutyl)pyrrolidine-2-carboxylic acid
CID 82406232
1-(2-methylpropyl)azetidine-2-carboxylic acid
CID 22132132
1-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxylic acid
CID 59148061
(2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid
CID 67784433
1-pentylpyrrolidine-2-carboxylic acid;sulfane
CID 174808239
1-nonylpyrrolidine-2-carboxylic acid
CID 43441741

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid (CID 122038699) is (2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid is CC(C)C(CN1CCC[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KMEARNCWPNIIHU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(2)11(10(3)4)8-14-7-5-6-12(14)13(15)16/h9-12H,5-8H2,1-4H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 227.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122038699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).