(2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride

C15H31Cl2N3O2 — CID 120798191

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride
SMILESCC1CCCN(C(C)CNC(=O)[C@@H]2CC[C@H](CN)O2)C1.Cl.Cl
InChIInChI=1S/C15H29N3O2.2ClH/c1-11-4-3-7-18(10-11)12(2)9-17-15(19)14-6-5-13(8-16)20-14;;/h11-14H,3-10,16H2,1-2H3,(H,17,19);2*1H/t11?,12?,13-,14+;;/m1../s1
InChIKeyBOSQTEKFNFSTRA-DTCZDBLFSA-N
MW356.34 g/mol
LogP1.57
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120798191) has the molecular formula C15H31Cl2N3O2 and a molecular weight of 356.34 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120798191
Molecular FormulaC15H31Cl2N3O2
Molecular Weight356.34 g/mol
Exact Mass355.18
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride
SMILESCC1CCCN(C(C)CNC(=O)[C@@H]2CC[C@H](CN)O2)C1.Cl.Cl
InChIInChI=1S/C15H29N3O2.2ClH/c1-11-4-3-7-18(10-11)12(2)9-17-15(19)14-6-5-13(8-16)20-14;;/h11-14H,3-10,16H2,1-2H3,(H,17,19);2*1H/t11?,12?,13-,14+;;/m1../s1
InChIKeyBOSQTEKFNFSTRA-DTCZDBLFSA-N
XLogP1.57
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]oxolane-2-carboxamide
CID 100839126
(2S,5R)-5-(aminomethyl)-N-[2-(4-phenylpiperazin-1-yl)propyl]oxolane-2-carboxamide
CID 120801620
(2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 94026257
5-(aminomethyl)-N-(2,2-difluoroethyl)oxolane-2-carboxamide
CID 115406853
(2S,5R)-5-(aminomethyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)oxolane-2-carboxamide
CID 120797014
(2S,5R)-5-(aminomethyl)-N-(2-cyclohexyl-2-hydroxyethyl)oxolane-2-carboxamide;hydrochloride
CID 120788183
(2S,5R)-5-(aminomethyl)-N-(1-cyclopentylethyl)oxolane-2-carboxamide;hydrochloride
CID 120792979
(2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride
CID 120793983
(2S,5R)-5-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride
CID 120796881
5-(aminomethyl)-N-(5-methylhexyl)oxolane-2-carboxamide
CID 115325352
(2S,5R)-5-(aminomethyl)-N-(1-piperidin-1-ylpropan-2-yl)oxolane-2-carboxamide
CID 120798240
(2S,5R)-5-(aminomethyl)-N-[2-(2-methylpiperidin-1-yl)ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798205

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride (CID 120798191) is (2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride is CC1CCCN(C(C)CNC(=O)[C@@H]2CC[C@H](CN)O2)C1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is BOSQTEKFNFSTRA-DTCZDBLFSA-N. The full InChI is InChI=1S/C15H29N3O2.2ClH/c1-11-4-3-7-18(10-11)12(2)9-17-15(19)14-6-5-13(8-16)20-14;;/h11-14H,3-10,16H2,1-2H3,(H,17,19);2*1H/t11?,12?,13-,14+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 356.34 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120798191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).