tert-butyl N-[1-[[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methylamino]-3-hydroxy-1-oxobutan-2-yl]carbamate

C20H28Cl2N2O6 — CID 142628147

IUPACtert-butyl N-[1-[[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methylamino]-3-hydroxy-1-oxobutan-2-yl]carbamate
SMILESCC1COC(CNC(=O)C(NC(=O)OC(C)(C)C)C(C)O)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C20H28Cl2N2O6/c1-11-9-28-20(29-11,14-7-6-13(21)8-15(14)22)10-23-17(26)16(12(2)25)24-18(27)30-19(3,4)5/h6-8,11-12,16,25H,9-10H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyFAXWGWPBDDHUFF-UHFFFAOYSA-N
MW463.36 g/mol
LogP2.97
Rot. Bonds6

About tert-butyl N-[1-[[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methylamino]-3-hydroxy-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methylamino]-3-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 142628147) has the molecular formula C20H28Cl2N2O6 and a molecular weight of 463.36 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methylamino]-3-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methylamino]-3-hydroxy-1-oxobutan-2-yl]carbamate
PubChem CID142628147
Molecular FormulaC20H28Cl2N2O6
Molecular Weight463.36 g/mol
Exact Mass462.13
IUPAC Nametert-butyl N-[1-[[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methylamino]-3-hydroxy-1-oxobutan-2-yl]carbamate
SMILESCC1COC(CNC(=O)C(NC(=O)OC(C)(C)C)C(C)O)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C20H28Cl2N2O6/c1-11-9-28-20(29-11,14-7-6-13(21)8-15(14)22)10-23-17(26)16(12(2)25)24-18(27)30-19(3,4)5/h6-8,11-12,16,25H,9-10H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyFAXWGWPBDDHUFF-UHFFFAOYSA-N
XLogP2.97
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[2-(2,5-dichlorophenyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 142632404
[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methanamine
CID 142628137
tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 170579961
tert-butyl N-[3-[(2,4-dichlorophenyl)methylamino]cyclobutyl]carbamate
CID 107238824
tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18426232
tert-butyl N-[(2S)-1-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamate
CID 95568784
tert-butyl N-[3-(2,4,6-trichloroanilino)cyclobutyl]carbamate
CID 103759373
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
(2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762376
tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate
CID 51573379
tert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 169180845
tert-butyl N-[1-(2,4-dichlorophenyl)ethylamino]carbamate
CID 107237339

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methylamino]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methylamino]-3-hydroxy-1-oxobutan-2-yl]carbamate (CID 142628147) is tert-butyl N-[1-[[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methylamino]-3-hydroxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methylamino]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methylamino]-3-hydroxy-1-oxobutan-2-yl]carbamate is CC1COC(CNC(=O)C(NC(=O)OC(C)(C)C)C(C)O)(c2ccc(Cl)cc2Cl)O1.
What is the InChIKey of tert-butyl N-[1-[[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methylamino]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The InChIKey is FAXWGWPBDDHUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N2O6/c1-11-9-28-20(29-11,14-7-6-13(21)8-15(14)22)10-23-17(26)16(12(2)25)24-18(27)30-19(3,4)5/h6-8,11-12,16,25H,9-10H2,1-5H3,(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[1-[[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methylamino]-3-hydroxy-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methylamino]-3-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 463.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methylamino]-3-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 142628147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).