methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate

C13H19NO3S — CID 114000219

IUPACmethyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate
SMILESC#CCNC(=O)C(C)SCC1(CC(=O)OC)CC1
InChIInChI=1S/C13H19NO3S/c1-4-7-14-12(16)10(2)18-9-13(5-6-13)8-11(15)17-3/h1,10H,5-9H2,2-3H3,(H,14,16)
InChIKeyPOHAMQFSVCUOBS-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.20
Rot. Bonds7

About methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 114000219) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID114000219
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namemethyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate
SMILESC#CCNC(=O)C(C)SCC1(CC(=O)OC)CC1
InChIInChI=1S/C13H19NO3S/c1-4-7-14-12(16)10(2)18-9-13(5-6-13)8-11(15)17-3/h1,10H,5-9H2,2-3H3,(H,14,16)
InChIKeyPOHAMQFSVCUOBS-UHFFFAOYSA-N
XLogP1.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate with MolForge

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Related Compounds

methyl 2-[1-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107775991
3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid
CID 107775863
methyl 2-[1-[[1-(diethylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107776024
methyl 2-[1-(pentan-3-ylsulfanylmethyl)cyclopropyl]acetate
CID 107775972
methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate
CID 107890184
2-[1-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443701
methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107777673
methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963
methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776452
ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate
CID 107775825
methyl 2-[1-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107775920
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate (CID 114000219) is methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate is C#CCNC(=O)C(C)SCC1(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is POHAMQFSVCUOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-7-14-12(16)10(2)18-9-13(5-6-13)8-11(15)17-3/h1,10H,5-9H2,2-3H3,(H,14,16).
What are the key properties of methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 269.37 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 114000219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).