methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate

C16H27NO3S — CID 107775985

IUPACmethyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(=O)NC2CCCCCC2)CC1
InChIInChI=1S/C16H27NO3S/c1-20-15(19)10-16(8-9-16)12-21-11-14(18)17-13-6-4-2-3-5-7-13/h13H,2-12H2,1H3,(H,17,18)
InChIKeyRMKUMESQRJEKKA-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.90
Rot. Bonds7

About methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107775985) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107775985
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Namemethyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(=O)NC2CCCCCC2)CC1
InChIInChI=1S/C16H27NO3S/c1-20-15(19)10-16(8-9-16)12-21-11-14(18)17-13-6-4-2-3-5-7-13/h13H,2-12H2,1H3,(H,17,18)
InChIKeyRMKUMESQRJEKKA-UHFFFAOYSA-N
XLogP2.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65444110
methyl 2-[1-[(2-cyclopropyl-2-oxoethyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777664
methyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107775883
methyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107776393
ethyl 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylacetate
CID 78760581
methyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate
CID 114000240
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
methyl 2-[[2-(cycloheptylamino)-2-oxoethyl]amino]acetate
CID 60687528
methyl 2-[1-(2-oxoethylsulfanylmethyl)cyclopropyl]acetate
CID 107777676
methyl 2-[1-[(2-amino-2-cyclopropylethyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778479
methyl 2-[1-[[2-(cyclopropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetate
CID 114000414
methyl 2-[1-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107775920

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate (CID 107775985) is methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCC(=O)NC2CCCCCC2)CC1.
What is the InChIKey of methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is RMKUMESQRJEKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-20-15(19)10-16(8-9-16)12-21-11-14(18)17-13-6-4-2-3-5-7-13/h13H,2-12H2,1H3,(H,17,18).
What are the key properties of methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 313.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107775985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).