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

C11H18N2O4S — CID 61423278

IUPAC4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)N1CCCSCC1
InChIInChI=1S/C11H18N2O4S/c14-8-6-9(10(15)16)13(7-8)11(17)12-2-1-4-18-5-3-12/h8-9,14H,1-7H2,(H,15,16)
InChIKeyJJVXHKOEDDKKAW-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.07
Rot. Bonds1

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

4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 61423278) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID61423278
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)N1CCCSCC1
InChIInChI=1S/C11H18N2O4S/c14-8-6-9(10(15)16)13(7-8)11(17)12-2-1-4-18-5-3-12/h8-9,14H,1-7H2,(H,15,16)
InChIKeyJJVXHKOEDDKKAW-UHFFFAOYSA-N
XLogP0.07
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842357
(2S,4S)-4-hydroxy-1-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 64714272
1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61423276
(2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 64713242
4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 63625992
4-hydroxy-1-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61187508
(2S,4R)-4-hydroxy-1-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 63844220
4-hydroxy-1-(piperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55032221
(2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107457380
(2R,4R)-1-[4-(dimethylamino)piperidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999818
(2S,4R)-1-[4-(dimethylamino)piperidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63844233
(2S,4R)-4-hydroxy-1-(3-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55260359

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 61423278) is 4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1C(=O)N1CCCSCC1.
What is the InChIKey of 4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JJVXHKOEDDKKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c14-8-6-9(10(15)16)13(7-8)11(17)12-2-1-4-18-5-3-12/h8-9,14H,1-7H2,(H,15,16).
What are the key properties of 4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 274.34 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61423278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).