[tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate

C18H26ClNO4 — CID 56962378

IUPAC[tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCN(C(C)C(=O)c1cccc(Cl)c1)C(C)(C)C
InChIInChI=1S/C18H26ClNO4/c1-12(2)24-17(22)23-11-20(18(4,5)6)13(3)16(21)14-8-7-9-15(19)10-14/h7-10,12-13H,11H2,1-6H3
InChIKeyWYDLNPCJXCBJGS-UHFFFAOYSA-N
MW355.86 g/mol
LogP4.53
Rot. Bonds6

About [tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate

[tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate (PubChem CID 56962378) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is [tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate.

Molecular Properties

Compound Name[tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate
PubChem CID56962378
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Name[tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCN(C(C)C(=O)c1cccc(Cl)c1)C(C)(C)C
InChIInChI=1S/C18H26ClNO4/c1-12(2)24-17(22)23-11-20(18(4,5)6)13(3)16(21)14-8-7-9-15(19)10-14/h7-10,12-13H,11H2,1-6H3
InChIKeyWYDLNPCJXCBJGS-UHFFFAOYSA-N
XLogP4.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[tert-butyl(methyl)amino]-1-(3-chlorophenyl)propan-1-one
CID 102183228
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
(2R)-1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
CID 153145268
1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
CID 153145267
2-[benzyl(methyl)amino]-1-(3-chlorophenyl)propan-1-one
CID 62050558
1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one
CID 82787950
CID 87798938
CID 87798938
1-(3-chlorophenyl)-3-(dimethylamino)-2-methylpropan-1-one
CID 11747400
1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one
CID 66277629
3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
CID 62050758
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 42923501
[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 27911248

Frequently Asked Questions

What is the IUPAC name of [tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate?
The IUPAC name of [tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate (CID 56962378) is [tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate.
What is the SMILES notation for [tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate?
The canonical SMILES for [tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate is CC(C)OC(=O)OCN(C(C)C(=O)c1cccc(Cl)c1)C(C)(C)C.
What is the InChIKey of [tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate?
The InChIKey is WYDLNPCJXCBJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO4/c1-12(2)24-17(22)23-11-20(18(4,5)6)13(3)16(21)14-8-7-9-15(19)10-14/h7-10,12-13H,11H2,1-6H3.
What are the key properties of [tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate?
[tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate has a molecular weight of 355.86 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]amino]methyl propan-2-yl carbonate is sourced from PubChem (CID 56962378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).