tert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate

C17H31ClN2O4 — CID 176653560

IUPACtert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate
SMILESCC(NC(=O)CCl)C1(CCCO)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31ClN2O4/c1-13(19-14(22)12-18)17(6-5-11-21)7-9-20(10-8-17)15(23)24-16(2,3)4/h13,21H,5-12H2,1-4H3,(H,19,22)
InChIKeyGZEVDZXCKQXYEJ-UHFFFAOYSA-N
MW362.90 g/mol
LogP2.52
Rot. Bonds6

About tert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate

tert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate (PubChem CID 176653560) has the molecular formula C17H31ClN2O4 and a molecular weight of 362.90 g/mol. Its IUPAC name is tert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate
PubChem CID176653560
Molecular FormulaC17H31ClN2O4
Molecular Weight362.90 g/mol
Exact Mass362.20
IUPAC Nametert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate
SMILESCC(NC(=O)CCl)C1(CCCO)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31ClN2O4/c1-13(19-14(22)12-18)17(6-5-11-21)7-9-20(10-8-17)15(23)24-16(2,3)4/h13,21H,5-12H2,1-4H3,(H,19,22)
InChIKeyGZEVDZXCKQXYEJ-UHFFFAOYSA-N
XLogP2.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(1R)-1-aminoethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 176653558
tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate
CID 176653567
tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175365858
tert-butyl 4-methyl-4-[2-oxo-2-(propan-2-ylamino)ethoxy]piperidine-1-carboxylate
CID 103915982
benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane
CID 144903317
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpiperidine-4-carboxylic acid
CID 45073939
tert-butyl 4-[(2R)-5-hydroxypentan-2-yl]piperazine-1-carboxylate
CID 124907642
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate
CID 156709813
tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate
CID 88867098
tert-butyl 4-methyl-4-(2-methylpropylamino)piperidine-1-carboxylate
CID 104956396
tert-butyl 4-(difluoromethyl)-4-(ethylaminomethyl)piperidine-1-carboxylate
CID 103512875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate (CID 176653560) is tert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate is CC(NC(=O)CCl)C1(CCCO)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate?
The InChIKey is GZEVDZXCKQXYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31ClN2O4/c1-13(19-14(22)12-18)17(6-5-11-21)7-9-20(10-8-17)15(23)24-16(2,3)4/h13,21H,5-12H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate?
tert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate has a molecular weight of 362.90 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate is sourced from PubChem (CID 176653560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).