tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol

C20H31ClF2N2O4 — CID 156753312

IUPACtert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol
SMILESCC.CO.Cc1c(Cl)cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1F
InChIInChI=1S/C17H21ClF2N2O3.C2H6.CH4O/c1-10-12(18)9-11(14(20)13(10)19)15(23)21-5-7-22(8-6-21)16(24)25-17(2,3)4;2*1-2/h9H,5-8H2,1-4H3;1-2H3;2H,1H3
InChIKeyBCEWJTRSEHFHGI-UHFFFAOYSA-N
MW436.93 g/mol
LogP4.25
Rot. Bonds1

About tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol

tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol (PubChem CID 156753312) has the molecular formula C20H31ClF2N2O4 and a molecular weight of 436.93 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol.

Molecular Properties

Compound Nametert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol
PubChem CID156753312
Molecular FormulaC20H31ClF2N2O4
Molecular Weight436.93 g/mol
Exact Mass436.19
IUPAC Nametert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol
SMILESCC.CO.Cc1c(Cl)cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1F
InChIInChI=1S/C17H21ClF2N2O3.C2H6.CH4O/c1-10-12(18)9-11(14(20)13(10)19)15(23)21-5-7-22(8-6-21)16(24)25-17(2,3)4;2*1-2/h9H,5-8H2,1-4H3;1-2H3;2H,1H3
InChIKeyBCEWJTRSEHFHGI-UHFFFAOYSA-N
XLogP4.25
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate
CID 156753313
tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate
CID 167101735
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
(5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 17067286
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642
tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate
CID 89169377
tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678088
tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate
CID 78864643
tert-butyl 4-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol?
The IUPAC name of tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol (CID 156753312) is tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol.
What is the SMILES notation for tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol?
The canonical SMILES for tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol is CC.CO.Cc1c(Cl)cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1F.
What is the InChIKey of tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol?
The InChIKey is BCEWJTRSEHFHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF2N2O3.C2H6.CH4O/c1-10-12(18)9-11(14(20)13(10)19)15(23)21-5-7-22(8-6-21)16(24)25-17(2,3)4;2*1-2/h9H,5-8H2,1-4H3;1-2H3;2H,1H3.
What are the key properties of tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol?
tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol has a molecular weight of 436.93 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol is sourced from PubChem (CID 156753312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).