(2R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidine-2-carboxylic acid

C12H18N2O2 — CID 97175615

IUPAC(2R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidine-2-carboxylic acid
SMILESC[C@@H](c1ccc[nH]1)N1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C12H18N2O2/c1-9(10-5-4-7-13-10)14-8-3-2-6-11(14)12(15)16/h4-5,7,9,11,13H,2-3,6,8H2,1H3,(H,15,16)/t9-,11+/m0/s1
InChIKeyBHBUOQLEZBJNCL-GXSJLCMTSA-N
MW222.29 g/mol
LogP2.01
Rot. Bonds3

About (2R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidine-2-carboxylic acid

(2R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidine-2-carboxylic acid (PubChem CID 97175615) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (2R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidine-2-carboxylic acid
PubChem CID97175615
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(2R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidine-2-carboxylic acid
SMILESC[C@@H](c1ccc[nH]1)N1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C12H18N2O2/c1-9(10-5-4-7-13-10)14-8-3-2-6-11(14)12(15)16/h4-5,7,9,11,13H,2-3,6,8H2,1H3,(H,15,16)/t9-,11+/m0/s1
InChIKeyBHBUOQLEZBJNCL-GXSJLCMTSA-N
XLogP2.01
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid
CID 129460484
1-[1-(3,5-dihydroxyphenyl)ethyl]piperidine-2-carboxylic acid
CID 107707800
(2S)-1-[1-(furan-2-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838455
ethane;1-propan-2-ylpiperidine-2-carboxylic acid
CID 144742898
(2R)-1-[(1R)-1-phenylethyl]azetidine-2-carboxylic acid
CID 21308199
1-[1-(2-hydroxy-5-methoxyphenyl)ethyl]piperidine-2-carboxylic acid
CID 65054114
1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid
CID 65069717
1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid
CID 114239971
1-[1-[4-(dimethylamino)phenyl]ethyl]pyrrolidine-2-carboxylic acid
CID 65056078
1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 3972842
1-[1-(5-chlorothiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 65056478
1-(1-thiophen-3-ylethyl)pyrrolidine-2-carboxylic acid
CID 3510647

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidine-2-carboxylic acid (CID 97175615) is (2R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidine-2-carboxylic acid is C[C@@H](c1ccc[nH]1)N1CCCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidine-2-carboxylic acid?
The InChIKey is BHBUOQLEZBJNCL-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9(10-5-4-7-13-10)14-8-3-2-6-11(14)12(15)16/h4-5,7,9,11,13H,2-3,6,8H2,1H3,(H,15,16)/t9-,11+/m0/s1.
What are the key properties of (2R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidine-2-carboxylic acid?
(2R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidine-2-carboxylic acid has a molecular weight of 222.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 97175615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).