methyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate

C17H25NO5S — CID 75397053

IUPACmethyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C)c(NCC2(CS(C)(=O)=O)CC2)c1
InChIInChI=1S/C17H25NO5S/c1-12(2)23-15-6-5-13(16(19)22-3)9-14(15)18-10-17(7-8-17)11-24(4,20)21/h5-6,9,12,18H,7-8,10-11H2,1-4H3
InChIKeyHDOUMMMDAIENTH-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.50
Rot. Bonds8

About methyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate

methyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate (PubChem CID 75397053) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is methyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate
PubChem CID75397053
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Namemethyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C)c(NCC2(CS(C)(=O)=O)CC2)c1
InChIInChI=1S/C17H25NO5S/c1-12(2)23-15-6-5-13(16(19)22-3)9-14(15)18-10-17(7-8-17)11-24(4,20)21/h5-6,9,12,18H,7-8,10-11H2,1-4H3
InChIKeyHDOUMMMDAIENTH-UHFFFAOYSA-N
XLogP2.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate
CID 165461434
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate
CID 119303142
methyl 3-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-4-propan-2-yloxybenzoate
CID 84588372
methyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate
CID 51098554
methyl 3-(methanesulfonamido)-4-methoxybenzoate
CID 5303011
methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride
CID 170919107
methyl 3-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-4-propan-2-yloxybenzoate
CID 75449805
methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate
CID 114749614
methyl 3-[[benzyl(propyl)carbamoyl]amino]-4-propan-2-yloxybenzoate
CID 60602791
methyl 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-4-propan-2-yloxybenzoate
CID 51128239

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate?
The IUPAC name of methyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate (CID 75397053) is methyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate?
The canonical SMILES for methyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate is COC(=O)c1ccc(OC(C)C)c(NCC2(CS(C)(=O)=O)CC2)c1.
What is the InChIKey of methyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate?
The InChIKey is HDOUMMMDAIENTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-12(2)23-15-6-5-13(16(19)22-3)9-14(15)18-10-17(7-8-17)11-24(4,20)21/h5-6,9,12,18H,7-8,10-11H2,1-4H3.
What are the key properties of methyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate?
methyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate has a molecular weight of 355.46 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate is sourced from PubChem (CID 75397053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).