tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate

C17H29ClN2O4 — CID 146098352

IUPACtert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)CCl)C2CCOCC2)CC1
InChIInChI=1S/C17H29ClN2O4/c1-17(2,3)24-16(22)19-8-4-13(5-9-19)20(15(21)12-18)14-6-10-23-11-7-14/h13-14H,4-12H2,1-3H3
InChIKeyQTTYCIGFNNRYIQ-UHFFFAOYSA-N
MW360.88 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate (PubChem CID 146098352) has the molecular formula C17H29ClN2O4 and a molecular weight of 360.88 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate
PubChem CID146098352
Molecular FormulaC17H29ClN2O4
Molecular Weight360.88 g/mol
Exact Mass360.18
IUPAC Nametert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)CCl)C2CCOCC2)CC1
InChIInChI=1S/C17H29ClN2O4/c1-17(2,3)24-16(22)19-8-4-13(5-9-19)20(15(21)12-18)14-6-10-23-11-7-14/h13-14H,4-12H2,1-3H3
InChIKeyQTTYCIGFNNRYIQ-UHFFFAOYSA-N
XLogP2.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.88
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-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 4-[(2-chloroacetyl)-cyclopropylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-[(4-methoxycarbonylcyclopenta-1,3-dien-1-yl)methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-piperidin-4-ylacetamide;2-chloro-N-(oxan-4-yl)-N-piperidin-4-ylacetamide;methyl 4-[[(2-chloroacetyl)-piperidin-4-ylamino]methyl]cyclopenta-1,3-diene-1-carboxylate
CID 167695530
tert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate
CID 138837244
tert-butyl pyrrolidine-1-carboxylate;oxan-4-amine
CID 143233414
tert-butyl 4-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79698015
tert-butyl 4-(2-morpholin-4-ylethylamino)piperidine-1-carboxylate
CID 103618127
tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane
CID 143680712
tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate
CID 59143377
tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 167013141
tert-butyl 4-[ethyl-[(3R,4S)-4-hydroxyoxolan-3-yl]amino]piperidine-1-carboxylate
CID 126846134
tert-butyl morpholine-4-carboxylate;propan-1-ol
CID 145379856
tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate
CID 159190237
tert-butyl 3-[2-(oxan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 103699268

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate (CID 146098352) is tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(C(=O)CCl)C2CCOCC2)CC1.
What is the InChIKey of tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is QTTYCIGFNNRYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2O4/c1-17(2,3)24-16(22)19-8-4-13(5-9-19)20(15(21)12-18)14-6-10-23-11-7-14/h13-14H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 360.88 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 146098352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).