(2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride

C17H25ClN2O4 — CID 120789179

IUPAC(2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride
SMILESCCC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C17H24N2O4.ClH/c1-2-13(19-17(20)15-6-4-12(10-18)23-15)11-3-5-14-16(9-11)22-8-7-21-14;/h3,5,9,12-13,15H,2,4,6-8,10,18H2,1H3,(H,19,20);1H/t12-,13?,15+;/m1./s1
InChIKeyDVJUHIYAUZPWPU-MBGOMGHDSA-N
MW356.85 g/mol
LogP1.95
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120789179) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120789179
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride
SMILESCCC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C17H24N2O4.ClH/c1-2-13(19-17(20)15-6-4-12(10-18)23-15)11-3-5-14-16(9-11)22-8-7-21-14;/h3,5,9,12-13,15H,2,4,6-8,10,18H2,1H3,(H,19,20);1H/t12-,13?,15+;/m1./s1
InChIKeyDVJUHIYAUZPWPU-MBGOMGHDSA-N
XLogP1.95
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)propyl]oxolane-2-carboxamide;hydrochloride
CID 120784333
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide;hydrochloride
CID 120782540
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine-3-carboxamide
CID 119742450
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 120782541
4-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]butanamide
CID 119299788
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidine-3-carboxamide;hydrochloride
CID 119299785
(2S,5R)-5-(aminomethyl)-N-[1-(2,5-difluorophenyl)propyl]oxolane-2-carboxamide
CID 120794662
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
CID 99784112
(2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide
CID 120794616
(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)pentyl]oxolane-2-carboxamide
CID 120792152
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
(2S,5R)-5-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120790221

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride (CID 120789179) is (2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride is CCC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is DVJUHIYAUZPWPU-MBGOMGHDSA-N. The full InChI is InChI=1S/C17H24N2O4.ClH/c1-2-13(19-17(20)15-6-4-12(10-18)23-15)11-3-5-14-16(9-11)22-8-7-21-14;/h3,5,9,12-13,15H,2,4,6-8,10,18H2,1H3,(H,19,20);1H/t12-,13?,15+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120789179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).