methyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate

C16H30N2O3 — CID 79037613

IUPACmethyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCCCCC(C)NC(=O)CN1CCC[C@H](C(=O)OC)C1
InChIInChI=1S/C16H30N2O3/c1-4-5-6-8-13(2)17-15(19)12-18-10-7-9-14(11-18)16(20)21-3/h13-14H,4-12H2,1-3H3,(H,17,19)/t13?,14-/m0/s1
InChIKeyPJEKXYCHOZKIPY-KZUDCZAMSA-N
MW298.43 g/mol
LogP1.96
Rot. Bonds8

About methyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate

methyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 79037613) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is methyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate
PubChem CID79037613
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Namemethyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCCCCC(C)NC(=O)CN1CCC[C@H](C(=O)OC)C1
InChIInChI=1S/C16H30N2O3/c1-4-5-6-8-13(2)17-15(19)12-18-10-7-9-14(11-18)16(20)21-3/h13-14H,4-12H2,1-3H3,(H,17,19)/t13?,14-/m0/s1
InChIKeyPJEKXYCHOZKIPY-KZUDCZAMSA-N
XLogP1.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112730592
ethyl (3S)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]piperidine-3-carboxylate
CID 81338447
methyl (3S)-1-decylpiperidine-3-carboxylate
CID 115537543
1-[2-oxo-2-(pentan-2-ylamino)ethyl]piperidine-3-carboxylic acid
CID 43385895
N-heptan-2-yl-2-(4-hydroxy-3-methylpiperidin-1-yl)acetamide
CID 114681350
methyl 1-[2-(3-methylbutylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 78921362
1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 43385834
methyl (3S)-1-[2-(2-acetylhydrazinyl)-2-oxoethyl]piperidine-3-carboxylate
CID 79047605
methyl (3S)-1-[2-(methoxycarbonylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 79046631
N-heptan-2-yl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 134058350
N-heptan-2-yl-2-(3-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 103898417
methyl 1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate
CID 53421319

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate (CID 79037613) is methyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate is CCCCCC(C)NC(=O)CN1CCC[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is PJEKXYCHOZKIPY-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-4-5-6-8-13(2)17-15(19)12-18-10-7-9-14(11-18)16(20)21-3/h13-14H,4-12H2,1-3H3,(H,17,19)/t13?,14-/m0/s1.
What are the key properties of methyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate?
methyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 79037613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).