tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate

C18H25ClN2O3 — CID 70922687

IUPACtert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCOc3cc(Cl)ccc32)CC1
InChIInChI=1S/C18H25ClN2O3/c1-18(2,3)24-17(22)21-9-7-20(8-10-21)15-6-11-23-16-12-13(19)4-5-14(15)16/h4-5,12,15H,6-11H2,1-3H3
InChIKeyTVYDGKMRDYBUFE-UHFFFAOYSA-N
MW352.86 g/mol
LogP3.72
Rot. Bonds1

About tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate

tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate (PubChem CID 70922687) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
PubChem CID70922687
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Nametert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCOc3cc(Cl)ccc32)CC1
InChIInChI=1S/C18H25ClN2O3/c1-18(2,3)24-17(22)21-9-7-20(8-10-21)15-6-11-23-16-12-13(19)4-5-14(15)16/h4-5,12,15H,6-11H2,1-3H3
InChIKeyTVYDGKMRDYBUFE-UHFFFAOYSA-N
XLogP3.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 70922412
tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate
CID 170429029
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate
CID 143246417
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
CID 139526076
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 22143020
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
CID 96845532
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate (CID 70922687) is tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCOc3cc(Cl)ccc32)CC1.
What is the InChIKey of tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate?
The InChIKey is TVYDGKMRDYBUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-18(2,3)24-17(22)21-9-7-20(8-10-21)15-6-11-23-16-12-13(19)4-5-14(15)16/h4-5,12,15H,6-11H2,1-3H3.
What are the key properties of tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate has a molecular weight of 352.86 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 70922687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).