4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid

C13H23NO5S — CID 66251366

IUPAC4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(C1CCS(=O)(=O)CC1)C1COCC1C(=O)O
InChIInChI=1S/C13H23NO5S/c1-2-5-14(10-3-6-20(17,18)7-4-10)12-9-19-8-11(12)13(15)16/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyVNOJRODHHBLHFB-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.38
Rot. Bonds5

About 4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid

4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid (PubChem CID 66251366) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid
PubChem CID66251366
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(C1CCS(=O)(=O)CC1)C1COCC1C(=O)O
InChIInChI=1S/C13H23NO5S/c1-2-5-14(10-3-6-20(17,18)7-4-10)12-9-19-8-11(12)13(15)16/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyVNOJRODHHBLHFB-UHFFFAOYSA-N
XLogP0.38
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4,4-dimethylcyclohexyl)-propylamino]oxolane-3-carboxylic acid
CID 66251556
4-[(3-methylcyclobutyl)-propylamino]oxolane-3-carboxylic acid
CID 103565205
4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid
CID 66253306
4-[(2-methylcyclohexyl)-propylamino]oxolane-3-carboxylic acid
CID 66252128
4-[(2,2-dimethyloxan-4-yl)-propylamino]oxolane-3-carboxylic acid
CID 66252149
4-[1-azabicyclo[3.2.1]octan-4-yl(propyl)amino]oxolane-3-carboxylic acid
CID 105366209
4-[acetyl(propyl)amino]oxolane-3-carboxylic acid
CID 66257984
4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid
CID 79947043
4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid
CID 66245719
4-[ethyl-(1-propylpiperidin-4-yl)amino]oxolane-3-carboxylic acid
CID 66244930
4-[cyclopropylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253255
4-[ethyl-[4-(trifluoromethyl)cyclohexyl]amino]oxolane-3-carboxylic acid
CID 66247310

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid (CID 66251366) is 4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid is CCCN(C1CCS(=O)(=O)CC1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid?
The InChIKey is VNOJRODHHBLHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-2-5-14(10-3-6-20(17,18)7-4-10)12-9-19-8-11(12)13(15)16/h10-12H,2-9H2,1H3,(H,15,16).
What are the key properties of 4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid?
4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66251366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).