(3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid

C12H20N2O4 — CID 81126219

IUPAC(3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid
SMILESNCC1CCC(C(=O)N2CCC[C@H](C(=O)O)C2)O1
InChIInChI=1S/C12H20N2O4/c13-6-9-3-4-10(18-9)11(15)14-5-1-2-8(7-14)12(16)17/h8-10H,1-7,13H2,(H,16,17)/t8-,9?,10?/m0/s1
InChIKeyVVMRMBZLZHJZLO-IDKOKCKLSA-N
MW256.30 g/mol
LogP-0.18
Rot. Bonds3

About (3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid (PubChem CID 81126219) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid
PubChem CID81126219
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid
SMILESNCC1CCC(C(=O)N2CCC[C@H](C(=O)O)C2)O1
InChIInChI=1S/C12H20N2O4/c13-6-9-3-4-10(18-9)11(15)14-5-1-2-8(7-14)12(16)17/h8-10H,1-7,13H2,(H,16,17)/t8-,9?,10?/m0/s1
InChIKeyVVMRMBZLZHJZLO-IDKOKCKLSA-N
XLogP-0.18
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 120793203
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-cyclohexylmethanone
CID 120790356
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(3-ethylpiperidin-1-yl)methanone
CID 120788294
1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-N-propylpiperidine-3-carboxamide;hydrochloride
CID 120791067
[5-(aminomethyl)oxolan-2-yl]-(3-methoxypiperidin-1-yl)methanone
CID 102957664
(3S)-1-[(2S,5R)-5-methyloxolane-2-carbonyl]piperidine-3-carboxylic acid
CID 124593337
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone
CID 120800238
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 120792916
1-(5-ethyloxolane-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119353921
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120797366
N-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-3-yl]-2-methylpropanamide
CID 120790922
[5-(aminomethyl)oxolan-2-yl]-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220593

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid (CID 81126219) is (3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid is NCC1CCC(C(=O)N2CCC[C@H](C(=O)O)C2)O1.
What is the InChIKey of (3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is VVMRMBZLZHJZLO-IDKOKCKLSA-N. The full InChI is InChI=1S/C12H20N2O4/c13-6-9-3-4-10(18-9)11(15)14-5-1-2-8(7-14)12(16)17/h8-10H,1-7,13H2,(H,16,17)/t8-,9?,10?/m0/s1.
What are the key properties of (3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81126219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).