ethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate

C16H28N2O3S — CID 97041066

IUPACethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCCSC[C@@H]1CN1CCCC1
InChIInChI=1S/C16H28N2O3S/c1-2-21-16(20)7-6-15(19)18-10-5-11-22-13-14(18)12-17-8-3-4-9-17/h14H,2-13H2,1H3/t14-/m0/s1
InChIKeyKNSVBVYXAYAUSP-AWEZNQCLSA-N
MW328.48 g/mol
LogP1.76
Rot. Bonds6

About ethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate

ethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate (PubChem CID 97041066) has the molecular formula C16H28N2O3S and a molecular weight of 328.48 g/mol. Its IUPAC name is ethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate
PubChem CID97041066
Molecular FormulaC16H28N2O3S
Molecular Weight328.48 g/mol
Exact Mass328.18
IUPAC Nameethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCCSC[C@@H]1CN1CCCC1
InChIInChI=1S/C16H28N2O3S/c1-2-21-16(20)7-6-15(19)18-10-5-11-22-13-14(18)12-17-8-3-4-9-17/h14H,2-13H2,1H3/t14-/m0/s1
InChIKeyKNSVBVYXAYAUSP-AWEZNQCLSA-N
XLogP1.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate with MolForge

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Related Compounds

Ethyl 4-oxo-4-(3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl)butanoate
CID 71801782
Ethyl 2-(2,2,3-trimethyl-4-oxo-1,3-thiazolidin-5-yl)acetate
CID 59554935
Ethyl 2-(2-ethyl-3-methyl-4-oxo-1,3-thiazolidin-5-yl)acetate
CID 130399907
Ethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate
CID 60775991
Ethyl 4-[methyl(thiolan-3-yl)amino]-4-oxobutanoate
CID 64328105
Ethyl 4-(3-((dimethylamino)methyl)-1,4-thiazepan-4-yl)-4-oxobutanoate
CID 90568082
Ethyl 4-oxo-4-(3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl)butanoate
CID 90568772
Ethyl 4-(3-(morpholinomethyl)-1,4-thiazepan-4-yl)-4-oxobutanoate
CID 90569160
ethyl 4-oxo-4-[(3R)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate
CID 97041067

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate?
The IUPAC name of ethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate (CID 97041066) is ethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate is CCOC(=O)CCC(=O)N1CCCSC[C@@H]1CN1CCCC1.
What is the InChIKey of ethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate?
The InChIKey is KNSVBVYXAYAUSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N2O3S/c1-2-21-16(20)7-6-15(19)18-10-5-11-22-13-14(18)12-17-8-3-4-9-17/h14H,2-13H2,1H3/t14-/m0/s1.
What are the key properties of ethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate?
ethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate has a molecular weight of 328.48 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate is sourced from PubChem (CID 97041066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).