1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid

C11H18N2O3S — CID 61423276

IUPAC1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)N1CCCSCC1
InChIInChI=1S/C11H18N2O3S/c14-10(15)9-3-1-5-13(9)11(16)12-4-2-7-17-8-6-12/h9H,1-8H2,(H,14,15)
InChIKeyPHQJAPJRANLANH-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.09
Rot. Bonds1

About 1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid

1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 61423276) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID61423276
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)N1CCCSCC1
InChIInChI=1S/C11H18N2O3S/c14-10(15)9-3-1-5-13(9)11(16)12-4-2-7-17-8-6-12/h9H,1-8H2,(H,14,15)
InChIKeyPHQJAPJRANLANH-UHFFFAOYSA-N
XLogP1.09
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(thiomorpholine-4-carbonyl)piperidine-2-carboxylic acid
CID 68756695
(2S)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 28509820
1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid
CID 114239747
4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61423278
1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 63627584
1-(piperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61405416
1-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61187506
(2R)-1-(1-oxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922708
(2R)-1-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 55150786
(2R)-1-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 107223995
(2S)-1-(4-ethylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61421804
(2R)-1-(4-methoxypiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922853

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 61423276) is 1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)N1CCCSCC1.
What is the InChIKey of 1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PHQJAPJRANLANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c14-10(15)9-3-1-5-13(9)11(16)12-4-2-7-17-8-6-12/h9H,1-8H2,(H,14,15).
What are the key properties of 1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61423276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).