tert-butyl (3S)-3-[(2-chloroacetyl)amino]piperidine-1-carboxylate

C12H21ClN2O3 — CID 66564634

IUPACtert-butyl (3S)-3-[(2-chloroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC(=O)CCl)C1
InChIInChI=1S/C12H21ClN2O3/c1-12(2,3)18-11(17)15-6-4-5-9(8-15)14-10(16)7-13/h9H,4-8H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyNTCQWFJLJHWSTO-VIFPVBQESA-N
MW276.76 g/mol
LogP1.74
Rot. Bonds2

About tert-butyl (3S)-3-[(2-chloroacetyl)amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(2-chloroacetyl)amino]piperidine-1-carboxylate (PubChem CID 66564634) has the molecular formula C12H21ClN2O3 and a molecular weight of 276.76 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-chloroacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-chloroacetyl)amino]piperidine-1-carboxylate
PubChem CID66564634
Molecular FormulaC12H21ClN2O3
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Nametert-butyl (3S)-3-[(2-chloroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC(=O)CCl)C1
InChIInChI=1S/C12H21ClN2O3/c1-12(2,3)18-11(17)15-6-4-5-9(8-15)14-10(16)7-13/h9H,4-8H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyNTCQWFJLJHWSTO-VIFPVBQESA-N
XLogP1.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-chloroacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-chloroacetyl)amino]piperidine-1-carboxylate (CID 66564634) is tert-butyl (3S)-3-[(2-chloroacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-chloroacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-chloroacetyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)CCl)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-chloroacetyl)amino]piperidine-1-carboxylate?
The InChIKey is NTCQWFJLJHWSTO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21ClN2O3/c1-12(2,3)18-11(17)15-6-4-5-9(8-15)14-10(16)7-13/h9H,4-8H2,1-3H3,(H,14,16)/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-chloroacetyl)amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(2-chloroacetyl)amino]piperidine-1-carboxylate has a molecular weight of 276.76 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-chloroacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 66564634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).