tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate

C17H30ClN3O4 — CID 165454299

IUPACtert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C1CNCC(C(=O)OCCl)C1
InChIInChI=1S/C17H30ClN3O4/c1-12-10-20(16(23)25-17(2,3)4)5-6-21(12)14-7-13(8-19-9-14)15(22)24-11-18/h12-14,19H,5-11H2,1-4H3
InChIKeyJCBHZZYEOSFHRT-UHFFFAOYSA-N
MW375.90 g/mol
LogP1.65
Rot. Bonds3

About tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 165454299) has the molecular formula C17H30ClN3O4 and a molecular weight of 375.90 g/mol. Its IUPAC name is tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate
PubChem CID165454299
Molecular FormulaC17H30ClN3O4
Molecular Weight375.90 g/mol
Exact Mass375.19
IUPAC Nametert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C1CNCC(C(=O)OCCl)C1
InChIInChI=1S/C17H30ClN3O4/c1-12-10-20(16(23)25-17(2,3)4)5-6-21(12)14-7-13(8-19-9-14)15(22)24-11-18/h12-14,19H,5-11H2,1-4H3
InChIKeyJCBHZZYEOSFHRT-UHFFFAOYSA-N
XLogP1.65
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 155708042
tert-butyl (3S)-3-methyl-4-piperidin-4-ylpiperazine-1-carboxylate
CID 86700515
tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138543980
tert-butyl (3R)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138550018
1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate
CID 171506198
1-O-tert-butyl 3-O,5-O-dimethyl (3S,5S)-piperidine-1,3,5-tricarboxylate;1-O-tert-butyl 3-O,5-O-dimethyl (3R,5S)-piperidine-1,3,5-tricarboxylate;dichloromethane;dimethyl piperidine-3,5-dicarboxylate
CID 158619539
1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate
CID 165438815
tert-butyl (3S,5S)-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]piperidine-3-carboxylate
CID 125458007
tert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate
CID 125455913
tert-butyl (3R,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate
CID 125455914
tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate
CID 170266656
1-[4-(azetidin-3-yl)-3-methylpiperazin-1-yl]ethanone;hydrochloride
CID 130878732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate (CID 165454299) is tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1C1CNCC(C(=O)OCCl)C1.
What is the InChIKey of tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is JCBHZZYEOSFHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN3O4/c1-12-10-20(16(23)25-17(2,3)4)5-6-21(12)14-7-13(8-19-9-14)15(22)24-11-18/h12-14,19H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 375.90 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 165454299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).