tert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate

C12H22Cl2N2O2 — CID 155146596

IUPACtert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(CCl)CCl)CC1
InChIInChI=1S/C12H22Cl2N2O2/c1-12(2,3)18-11(17)16-6-4-15(5-7-16)10(8-13)9-14/h10H,4-9H2,1-3H3
InChIKeyCDLOUXBHADSECE-UHFFFAOYSA-N
MW297.23 g/mol
LogP2.39
Rot. Bonds3

About tert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate

tert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate (PubChem CID 155146596) has the molecular formula C12H22Cl2N2O2 and a molecular weight of 297.23 g/mol. Its IUPAC name is tert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate
PubChem CID155146596
Molecular FormulaC12H22Cl2N2O2
Molecular Weight297.23 g/mol
Exact Mass296.11
IUPAC Nametert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(CCl)CCl)CC1
InChIInChI=1S/C12H22Cl2N2O2/c1-12(2,3)18-11(17)16-6-4-15(5-7-16)10(8-13)9-14/h10H,4-9H2,1-3H3
InChIKeyCDLOUXBHADSECE-UHFFFAOYSA-N
XLogP2.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate
CID 66954028
tert-butyl 4-(1-fluoroethyl)piperazine-1-carboxylate
CID 53421985
tert-butyl 4-[(2S)-1-methoxypropan-2-yl]piperazine-1-carboxylate
CID 129370784
tert-butyl 4-[(2R)-4-hydroxybutan-2-yl]piperazine-1-carboxylate
CID 70034747
tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate
CID 43252186
tert-butyl 4-[1-[di(propan-2-yl)amino]ethyl]piperazine-1-carboxylate
CID 172803875
tert-butyl 4-(3-amino-1,1-difluoropropan-2-yl)piperazine-1-carboxylate
CID 146049227
tert-butyl 4-[(2R)-5-hydroxypentan-2-yl]piperazine-1-carboxylate
CID 124907642
tert-butyl 4-hexan-2-ylpiperazine-1-carboxylate
CID 134516807
tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate
CID 94920093
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate
CID 15829155

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate (CID 155146596) is tert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(CCl)CCl)CC1.
What is the InChIKey of tert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate?
The InChIKey is CDLOUXBHADSECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl2N2O2/c1-12(2,3)18-11(17)16-6-4-15(5-7-16)10(8-13)9-14/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate has a molecular weight of 297.23 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 155146596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).