methyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate

C15H22N2O2S — CID 107777330

IUPACmethyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSC(c2ccccn2)C(C)N)CC1
InChIInChI=1S/C15H22N2O2S/c1-11(16)14(12-5-3-4-8-17-12)20-10-15(6-7-15)9-13(18)19-2/h3-5,8,11,14H,6-7,9-10,16H2,1-2H3
InChIKeyPTKWDIDTKJFVJY-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.55
Rot. Bonds7

About methyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777330) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777330
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Namemethyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSC(c2ccccn2)C(C)N)CC1
InChIInChI=1S/C15H22N2O2S/c1-11(16)14(12-5-3-4-8-17-12)20-10-15(6-7-15)9-13(18)19-2/h3-5,8,11,14H,6-7,9-10,16H2,1-2H3
InChIKeyPTKWDIDTKJFVJY-UHFFFAOYSA-N
XLogP2.55
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-[[2-amino-1-(furan-2-yl)propyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777389
methyl 2-[1-[[2-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777532
methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776125
1-(3-methylbutylsulfanyl)-1-pyridin-2-ylpropan-2-amine
CID 107749133
methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777523
methyl 2-[1-[[2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778461
methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107777673
methyl 2-[1-[[2-[(1R)-1-aminopropyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777519
methyl 3-[[(1R)-1-pyridin-2-ylethyl]amino]propanoate
CID 81407588
methyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 81401680
methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777110
methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778431

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate (CID 107777330) is methyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSC(c2ccccn2)C(C)N)CC1.
What is the InChIKey of methyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is PTKWDIDTKJFVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11(16)14(12-5-3-4-8-17-12)20-10-15(6-7-15)9-13(18)19-2/h3-5,8,11,14H,6-7,9-10,16H2,1-2H3.
What are the key properties of methyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 294.42 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).