N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine

C15H21NO4S — CID 61057658

IUPACN-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine
SMILESCOc1cc(CNC2CC2)ccc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO4S/c1-19-15-8-11(9-16-12-3-4-12)2-5-14(15)20-13-6-7-21(17,18)10-13/h2,5,8,12-13,16H,3-4,6-7,9-10H2,1H3
InChIKeyLBAOAUCFOKHMQW-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.51
Rot. Bonds6

About N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine

N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine (PubChem CID 61057658) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine
PubChem CID61057658
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine
SMILESCOc1cc(CNC2CC2)ccc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO4S/c1-19-15-8-11(9-16-12-3-4-12)2-5-14(15)20-13-6-7-21(17,18)10-13/h2,5,8,12-13,16H,3-4,6-7,9-10H2,1H3
InChIKeyLBAOAUCFOKHMQW-UHFFFAOYSA-N
XLogP1.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine with MolForge

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Related Compounds

4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913
4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol
CID 43614860
methyl 2-[4-[(cyclopropylamino)methyl]-2-methoxyphenoxy]acetate
CID 60881875
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide
CID 54914693
N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine
CID 107687258
N-[[3-methoxy-4-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine
CID 104646908
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]hydroxylamine
CID 115004271
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
CID 54914559
N-[[4-(cyclopentylmethoxy)-3-methoxyphenyl]methyl]cyclopropanamine
CID 61344979
4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 60665905
N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]cyclopropanamine
CID 60881685

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine (CID 61057658) is N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine is COc1cc(CNC2CC2)ccc1OC1CCS(=O)(=O)C1.
What is the InChIKey of N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine?
The InChIKey is LBAOAUCFOKHMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-19-15-8-11(9-16-12-3-4-12)2-5-14(15)20-13-6-7-21(17,18)10-13/h2,5,8,12-13,16H,3-4,6-7,9-10H2,1H3.
What are the key properties of N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine?
N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine has a molecular weight of 311.40 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 61057658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).