methyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate

C12H18N2O2S — CID 79730826

IUPACmethyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC1CCNC1)c1cccs1
InChIInChI=1S/C12H18N2O2S/c1-16-12(15)7-10(11-3-2-6-17-11)14-9-4-5-13-8-9/h2-3,6,9-10,13-14H,4-5,7-8H2,1H3
InChIKeyHUVPFOKTGBRLNJ-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.30
Rot. Bonds5

About methyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate

methyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate (PubChem CID 79730826) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate
PubChem CID79730826
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Namemethyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC1CCNC1)c1cccs1
InChIInChI=1S/C12H18N2O2S/c1-16-12(15)7-10(11-3-2-6-17-11)14-9-4-5-13-8-9/h2-3,6,9-10,13-14H,4-5,7-8H2,1H3
InChIKeyHUVPFOKTGBRLNJ-UHFFFAOYSA-N
XLogP1.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(cyclopropylamino)-3-thiophen-2-ylpropanoate
CID 103439049
methyl 3-(piperidine-4-carbonylamino)-3-thiophen-2-ylpropanoate
CID 43709862
methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate
CID 107448173
methyl 3-(cyclopropylmethylamino)-3-thiophen-2-ylpropanoate
CID 43725040
methyl 3-[(4-methylpyrrolidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 63714612
methyl 3-[(1-methylpiperidin-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 62657315
methyl 3-(1-cyclopropylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 113489791
methyl 3-(3-methylpentan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 43724906
methyl 3-(1,3-thiazolidine-4-carbonylamino)-3-thiophen-2-ylpropanoate
CID 43709882
methyl 3-[[1-(dimethylcarbamoyl)piperidine-4-carbonyl]amino]-3-thiophen-2-ylpropanoate
CID 46493250
3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid
CID 43727644
methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
CID 62855580

Frequently Asked Questions

What is the IUPAC name of methyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate (CID 79730826) is methyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate is COC(=O)CC(NC1CCNC1)c1cccs1.
What is the InChIKey of methyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate?
The InChIKey is HUVPFOKTGBRLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-16-12(15)7-10(11-3-2-6-17-11)14-9-4-5-13-8-9/h2-3,6,9-10,13-14H,4-5,7-8H2,1H3.
What are the key properties of methyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate?
methyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 254.35 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 79730826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).