(2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid

C11H18N2O5S — CID 61201651

IUPAC(2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H18N2O5S/c14-10(15)9-2-1-5-13(9)11(16)12-8-3-6-19(17,18)7-4-8/h8-9H,1-7H2,(H,12,16)(H,14,15)/t9-/m0/s1
InChIKeyDNUSHANWSKFYIH-VIFPVBQESA-N
MW290.34 g/mol
LogP-0.18
Rot. Bonds2

About (2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 61201651) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is (2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID61201651
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name(2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H18N2O5S/c14-10(15)9-2-1-5-13(9)11(16)12-8-3-6-19(17,18)7-4-8/h8-9H,1-7H2,(H,12,16)(H,14,15)/t9-/m0/s1
InChIKeyDNUSHANWSKFYIH-VIFPVBQESA-N
XLogP-0.18
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61201455
(2R)-1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78923190
(2R)-1-(cyclopentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 78922982
(2R)-1-[(1-methylpiperidin-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922873
1-(cyclopropylcarbamoyl)piperidine-2-carboxylic acid
CID 61187930
(2S)-1-[(4-hydroxycyclohexyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186326
(2R)-1-(cyclobutylcarbamoyl)piperidine-2-carboxylic acid
CID 94424057
4-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904143
1-(piperidin-4-ylcarbamoyl)piperidine-2-carboxylic acid
CID 61402855
1-[(1-methylpiperidin-3-yl)carbamoyl]piperidine-2-carboxylic acid
CID 61223087
1-[(1-methylpyrrolidin-3-yl)carbamoyl]piperidine-2-carboxylic acid
CID 54950139
(2S)-1-(cyclohexylcarbamothioyl)pyrrolidine-2-carboxylic acid
CID 57088670

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 61201651) is (2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of (2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DNUSHANWSKFYIH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N2O5S/c14-10(15)9-2-1-5-13(9)11(16)12-8-3-6-19(17,18)7-4-8/h8-9H,1-7H2,(H,12,16)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61201651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).