methyl 3-amino-2-oxopiperidine-3-carboxylate

C7H12N2O3 — CID 170599404

IUPACmethyl 3-amino-2-oxopiperidine-3-carboxylate
SMILESCOC(=O)C1(N)CCCNC1=O
InChIInChI=1S/C7H12N2O3/c1-12-6(11)7(8)3-2-4-9-5(7)10/h2-4,8H2,1H3,(H,9,10)
InChIKeyNFNXCRUGUYHNSP-UHFFFAOYSA-N
MW172.18 g/mol
LogP-1.23
Rot. Bonds1

About methyl 3-amino-2-oxopiperidine-3-carboxylate

methyl 3-amino-2-oxopiperidine-3-carboxylate (PubChem CID 170599404) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 3-amino-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-oxopiperidine-3-carboxylate
PubChem CID170599404
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Namemethyl 3-amino-2-oxopiperidine-3-carboxylate
SMILESCOC(=O)C1(N)CCCNC1=O
InChIInChI=1S/C7H12N2O3/c1-12-6(11)7(8)3-2-4-9-5(7)10/h2-4,8H2,1H3,(H,9,10)
InChIKeyNFNXCRUGUYHNSP-UHFFFAOYSA-N
XLogP-1.23
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-oxopiperidine-3-carboxylate?
The IUPAC name of methyl 3-amino-2-oxopiperidine-3-carboxylate (CID 170599404) is methyl 3-amino-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl 3-amino-2-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl 3-amino-2-oxopiperidine-3-carboxylate is COC(=O)C1(N)CCCNC1=O.
What is the InChIKey of methyl 3-amino-2-oxopiperidine-3-carboxylate?
The InChIKey is NFNXCRUGUYHNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-12-6(11)7(8)3-2-4-9-5(7)10/h2-4,8H2,1H3,(H,9,10).
What are the key properties of methyl 3-amino-2-oxopiperidine-3-carboxylate?
methyl 3-amino-2-oxopiperidine-3-carboxylate has a molecular weight of 172.18 g/mol, XLogP of -1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 170599404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).