tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate

C14H27ClN2O2 — CID 89173836

IUPACtert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1CCCCl
InChIInChI=1S/C14H27ClN2O2/c1-11-10-17(13(18)19-14(3,4)5)12(2)9-16(11)8-6-7-15/h11-12H,6-10H2,1-5H3/t11?,12-/m0/s1
InChIKeyRZWNWHWOHQPPGT-KIYNQFGBSA-N
MW290.83 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 89173836) has the molecular formula C14H27ClN2O2 and a molecular weight of 290.83 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate
PubChem CID89173836
Molecular FormulaC14H27ClN2O2
Molecular Weight290.83 g/mol
Exact Mass290.18
IUPAC Nametert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1CCCCl
InChIInChI=1S/C14H27ClN2O2/c1-11-10-17(13(18)19-14(3,4)5)12(2)9-16(11)8-6-7-15/h11-12H,6-10H2,1-5H3/t11?,12-/m0/s1
InChIKeyRZWNWHWOHQPPGT-KIYNQFGBSA-N
XLogP2.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.83
LogP ≤ 52.94
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 (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate
CID 135078235
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate
CID 58007390
tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 75451803
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 98857536
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate (CID 89173836) is tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1CCCCl.
What is the InChIKey of tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is RZWNWHWOHQPPGT-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H27ClN2O2/c1-11-10-17(13(18)19-14(3,4)5)12(2)9-16(11)8-6-7-15/h11-12H,6-10H2,1-5H3/t11?,12-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 290.83 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 89173836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).