4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C19H28ClNO5 — CID 172606992

IUPAC4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)CNC(=O)OC(C)(C)C.Cc1cc(Cl)ccc1OC1(C)CC1
InChIInChI=1S/C11H13ClO.C8H15NO4/c1-8-7-9(12)3-4-10(8)13-11(2)5-6-11;1-8(2,3)13-7(11)9-5-6(10)12-4/h3-4,7H,5-6H2,1-2H3;5H2,1-4H3,(H,9,11)
InChIKeyHYDRNKKNTOIJDM-UHFFFAOYSA-N
MW385.89 g/mol
LogP4.26
Rot. Bonds4

About 4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 172606992) has the molecular formula C19H28ClNO5 and a molecular weight of 385.89 g/mol. Its IUPAC name is 4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID172606992
Molecular FormulaC19H28ClNO5
Molecular Weight385.89 g/mol
Exact Mass385.17
IUPAC Name4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)CNC(=O)OC(C)(C)C.Cc1cc(Cl)ccc1OC1(C)CC1
InChIInChI=1S/C11H13ClO.C8H15NO4/c1-8-7-9(12)3-4-10(8)13-11(2)5-6-11;1-8(2,3)13-7(11)9-5-6(10)12-4/h3-4,7H,5-6H2,1-2H3;5H2,1-4H3,(H,9,11)
InChIKeyHYDRNKKNTOIJDM-UHFFFAOYSA-N
XLogP4.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137320625
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081
tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543115
tert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate
CID 170448853
tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
CID 170490325
tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
CID 164607116
tert-butyl N-[3-(4-methoxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169467402
tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate
CID 107299182
tert-butyl N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]carbamate
CID 134311773
tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]carbamate
CID 16740549

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of 4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 172606992) is 4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for 4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for 4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)CNC(=O)OC(C)(C)C.Cc1cc(Cl)ccc1OC1(C)CC1.
What is the InChIKey of 4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is HYDRNKKNTOIJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO.C8H15NO4/c1-8-7-9(12)3-4-10(8)13-11(2)5-6-11;1-8(2,3)13-7(11)9-5-6(10)12-4/h3-4,7H,5-6H2,1-2H3;5H2,1-4H3,(H,9,11).
What are the key properties of 4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 385.89 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 172606992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).