(2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride

C15H28ClN3O2 — CID 139529855

IUPAC(2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride
SMILESC=C[C@@H]1CN[C@@H](C)[C@@](NC(C)=O)(C(=O)NC(C)(C)C)C1.Cl
InChIInChI=1S/C15H27N3O2.ClH/c1-7-12-8-15(17-11(3)19,10(2)16-9-12)13(20)18-14(4,5)6;/h7,10,12,16H,1,8-9H2,2-6H3,(H,17,19)(H,18,20);1H/t10-,12-,15+;/m0./s1
InChIKeyMVBBXANCZFSAAW-XMUWTWQESA-N
MW317.86 g/mol
LogP1.38
Rot. Bonds3

About (2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride

(2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride (PubChem CID 139529855) has the molecular formula C15H28ClN3O2 and a molecular weight of 317.86 g/mol. Its IUPAC name is (2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride
PubChem CID139529855
Molecular FormulaC15H28ClN3O2
Molecular Weight317.86 g/mol
Exact Mass317.19
IUPAC Name(2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride
SMILESC=C[C@@H]1CN[C@@H](C)[C@@](NC(C)=O)(C(=O)NC(C)(C)C)C1.Cl
InChIInChI=1S/C15H27N3O2.ClH/c1-7-12-8-15(17-11(3)19,10(2)16-9-12)13(20)18-14(4,5)6;/h7,10,12,16H,1,8-9H2,2-6H3,(H,17,19)(H,18,20);1H/t10-,12-,15+;/m0./s1
InChIKeyMVBBXANCZFSAAW-XMUWTWQESA-N
XLogP1.38
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride?
The IUPAC name of (2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride (CID 139529855) is (2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride?
The canonical SMILES for (2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride is C=C[C@@H]1CN[C@@H](C)[C@@](NC(C)=O)(C(=O)NC(C)(C)C)C1.Cl.
What is the InChIKey of (2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride?
The InChIKey is MVBBXANCZFSAAW-XMUWTWQESA-N. The full InChI is InChI=1S/C15H27N3O2.ClH/c1-7-12-8-15(17-11(3)19,10(2)16-9-12)13(20)18-14(4,5)6;/h7,10,12,16H,1,8-9H2,2-6H3,(H,17,19)(H,18,20);1H/t10-,12-,15+;/m0./s1.
What are the key properties of (2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride?
(2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride has a molecular weight of 317.86 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 139529855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).