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

C17H21ClF2N2O3 — CID 156753313

IUPACtert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate
SMILESCc1c(Cl)cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1F
InChIInChI=1S/C17H21ClF2N2O3/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/h9H,5-8H2,1-4H3
InChIKeyDUBWWAHKGJPZQL-UHFFFAOYSA-N
MW374.82 g/mol
LogP3.62
Rot. Bonds1

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

tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate (PubChem CID 156753313) has the molecular formula C17H21ClF2N2O3 and a molecular weight of 374.82 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate
PubChem CID156753313
Molecular FormulaC17H21ClF2N2O3
Molecular Weight374.82 g/mol
Exact Mass374.12
IUPAC Nametert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate
SMILESCc1c(Cl)cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1F
InChIInChI=1S/C17H21ClF2N2O3/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/h9H,5-8H2,1-4H3
InChIKeyDUBWWAHKGJPZQL-UHFFFAOYSA-N
XLogP3.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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;ethane;methanol
CID 156753312
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-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate (CID 156753313) is tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate is 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?
The InChIKey is DUBWWAHKGJPZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF2N2O3/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/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate?
tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate has a molecular weight of 374.82 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 156753313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).