ethyl (3S,4R)-4-(chloroamino)-3-methylpiperidine-1-carboxylate

C9H17ClN2O2 — CID 89048402

IUPACethyl (3S,4R)-4-(chloroamino)-3-methylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H](NCl)[C@@H](C)C1
InChIInChI=1S/C9H17ClN2O2/c1-3-14-9(13)12-5-4-8(11-10)7(2)6-12/h7-8,11H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyNJNHPIBQFCNGBP-JGVFFNPUSA-N
MW220.70 g/mol
LogP1.60
Rot. Bonds2

About ethyl (3S,4R)-4-(chloroamino)-3-methylpiperidine-1-carboxylate

ethyl (3S,4R)-4-(chloroamino)-3-methylpiperidine-1-carboxylate (PubChem CID 89048402) has the molecular formula C9H17ClN2O2 and a molecular weight of 220.70 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(chloroamino)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(chloroamino)-3-methylpiperidine-1-carboxylate
PubChem CID89048402
Molecular FormulaC9H17ClN2O2
Molecular Weight220.70 g/mol
Exact Mass220.10
IUPAC Nameethyl (3S,4R)-4-(chloroamino)-3-methylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H](NCl)[C@@H](C)C1
InChIInChI=1S/C9H17ClN2O2/c1-3-14-9(13)12-5-4-8(11-10)7(2)6-12/h7-8,11H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyNJNHPIBQFCNGBP-JGVFFNPUSA-N
XLogP1.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-(chloroamino)-3-methylpiperidine-1-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-(chloroamino)-3-methylpiperidine-1-carboxylate (CID 89048402) is ethyl (3S,4R)-4-(chloroamino)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-(chloroamino)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-(chloroamino)-3-methylpiperidine-1-carboxylate is CCOC(=O)N1CC[C@@H](NCl)[C@@H](C)C1.
What is the InChIKey of ethyl (3S,4R)-4-(chloroamino)-3-methylpiperidine-1-carboxylate?
The InChIKey is NJNHPIBQFCNGBP-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H17ClN2O2/c1-3-14-9(13)12-5-4-8(11-10)7(2)6-12/h7-8,11H,3-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of ethyl (3S,4R)-4-(chloroamino)-3-methylpiperidine-1-carboxylate?
ethyl (3S,4R)-4-(chloroamino)-3-methylpiperidine-1-carboxylate has a molecular weight of 220.70 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-(chloroamino)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 89048402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).