methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate

C9H18N2O2 — CID 95320381

IUPACmethyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H]([C@@H](C)N)C1
InChIInChI=1S/C9H18N2O2/c1-7(10)8-4-3-5-11(6-8)9(12)13-2/h7-8H,3-6,10H2,1-2H3/t7-,8+/m1/s1
InChIKeyCXNJKIHUDPWFJO-SFYZADRCSA-N
MW186.25 g/mol
LogP0.81
Rot. Bonds1

About methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate

methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate (PubChem CID 95320381) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate
PubChem CID95320381
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Namemethyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H]([C@@H](C)N)C1
InChIInChI=1S/C9H18N2O2/c1-7(10)8-4-3-5-11(6-8)9(12)13-2/h7-8H,3-6,10H2,1-2H3/t7-,8+/m1/s1
InChIKeyCXNJKIHUDPWFJO-SFYZADRCSA-N
XLogP0.81
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate (CID 95320381) is methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate is COC(=O)N1CCC[C@H]([C@@H](C)N)C1.
What is the InChIKey of methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate?
The InChIKey is CXNJKIHUDPWFJO-SFYZADRCSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-7(10)8-4-3-5-11(6-8)9(12)13-2/h7-8H,3-6,10H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate?
methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate has a molecular weight of 186.25 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 95320381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).