(2S,5R)-5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)phenyl]oxolane-2-carboxamide;dihydrochloride

C15H20Cl2N4O2 — CID 120799547

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)phenyl]oxolane-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)Nc2cccc(-c3ncc[nH]3)c2)O1
InChIInChI=1S/C15H18N4O2.2ClH/c16-9-12-4-5-13(21-12)15(20)19-11-3-1-2-10(8-11)14-17-6-7-18-14;;/h1-3,6-8,12-13H,4-5,9,16H2,(H,17,18)(H,19,20);2*1H/t12-,13+;;/m1../s1
InChIKeyRFBUKDIZQNFCEV-VAALMUBNSA-N
MW359.26 g/mol
LogP2.37
Rot. Bonds4

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

(2S,5R)-5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)phenyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120799547) has the molecular formula C15H20Cl2N4O2 and a molecular weight of 359.26 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)phenyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)phenyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120799547
Molecular FormulaC15H20Cl2N4O2
Molecular Weight359.26 g/mol
Exact Mass358.10
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)phenyl]oxolane-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)Nc2cccc(-c3ncc[nH]3)c2)O1
InChIInChI=1S/C15H18N4O2.2ClH/c16-9-12-4-5-13(21-12)15(20)19-11-3-1-2-10(8-11)14-17-6-7-18-14;;/h1-3,6-8,12-13H,4-5,9,16H2,(H,17,18)(H,19,20);2*1H/t12-,13+;;/m1../s1
InChIKeyRFBUKDIZQNFCEV-VAALMUBNSA-N
XLogP2.37
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801761
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785329
2-amino-N-[3-(1H-imidazol-2-yl)phenyl]acetamide
CID 110470050
(2S,5R)-5-(aminomethyl)-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]oxolane-2-carboxamide
CID 120789046
(2S,5R)-5-(aminomethyl)-N-(3-ethoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120786061
(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782725
(2S,5R)-5-(aminomethyl)-N-(3-pyridin-2-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride
CID 120800465
(2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120799454
(2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785449
(2S,5R)-5-(aminomethyl)-N-[3-(methylcarbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785446
(2S,5R)-5-(aminomethyl)-N-[3-(2-oxoimidazolidin-1-yl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120787793

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)phenyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)phenyl]oxolane-2-carboxamide;dihydrochloride (CID 120799547) is (2S,5R)-5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)phenyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)phenyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)phenyl]oxolane-2-carboxamide;dihydrochloride is Cl.Cl.NC[C@H]1CC[C@@H](C(=O)Nc2cccc(-c3ncc[nH]3)c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)phenyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is RFBUKDIZQNFCEV-VAALMUBNSA-N. The full InChI is InChI=1S/C15H18N4O2.2ClH/c16-9-12-4-5-13(21-12)15(20)19-11-3-1-2-10(8-11)14-17-6-7-18-14;;/h1-3,6-8,12-13H,4-5,9,16H2,(H,17,18)(H,19,20);2*1H/t12-,13+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)phenyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)phenyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 359.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)phenyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120799547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).