(2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid

C15H26N2O3 — CID 78992815

IUPAC(2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCCC1CCCN(C(=O)N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C15H26N2O3/c1-2-5-12-6-3-9-16(11-8-12)15(20)17-10-4-7-13(17)14(18)19/h12-13H,2-11H2,1H3,(H,18,19)/t12?,13-/m0/s1
InChIKeyYOCZADUFEQRHSX-ABLWVSNPSA-N
MW282.38 g/mol
LogP2.56
Rot. Bonds3

About (2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 78992815) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID78992815
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name(2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCCC1CCCN(C(=O)N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C15H26N2O3/c1-2-5-12-6-3-9-16(11-8-12)15(20)17-10-4-7-13(17)14(18)19/h12-13H,2-11H2,1H3,(H,18,19)/t12?,13-/m0/s1
InChIKeyYOCZADUFEQRHSX-ABLWVSNPSA-N
XLogP2.56
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(4-ethylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61421804
(2R)-1-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 55150786
(2S)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 28509820
4-(4-propylpiperidine-1-carbonyl)thiomorpholine-3-carboxylic acid
CID 82906430
1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 63627584
2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid
CID 77024575
1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid
CID 114239747
(2R)-1-[3-(methoxymethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 106588061
1-[3-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 61408512
(2R)-1-(4-methoxypiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922853
cyclopropyl-(4-propylazepan-1-yl)methanone
CID 49008153
(2R)-1-(4-methoxycarbonylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78923051

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid (CID 78992815) is (2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid is CCCC1CCCN(C(=O)N2CCC[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YOCZADUFEQRHSX-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-2-5-12-6-3-9-16(11-8-12)15(20)17-10-4-7-13(17)14(18)19/h12-13H,2-11H2,1H3,(H,18,19)/t12?,13-/m0/s1.
What are the key properties of (2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78992815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).