(2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride

C12H23ClN2O2S — CID 120795481

IUPAC(2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride
SMILESCC1(CNC(=O)[C@@H]2CC[C@H](CN)O2)CCCS1.Cl
InChIInChI=1S/C12H22N2O2S.ClH/c1-12(5-2-6-17-12)8-14-11(15)10-4-3-9(7-13)16-10;/h9-10H,2-8,13H2,1H3,(H,14,15);1H/t9-,10+,12?;/m1./s1
InChIKeyFUTBAHBGJXSEGI-OFYNKURMSA-N
MW294.85 g/mol
LogP1.32
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120795481) has the molecular formula C12H23ClN2O2S and a molecular weight of 294.85 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120795481
Molecular FormulaC12H23ClN2O2S
Molecular Weight294.85 g/mol
Exact Mass294.12
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride
SMILESCC1(CNC(=O)[C@@H]2CC[C@H](CN)O2)CCCS1.Cl
InChIInChI=1S/C12H22N2O2S.ClH/c1-12(5-2-6-17-12)8-14-11(15)10-4-3-9(7-13)16-10;/h9-10H,2-8,13H2,1H3,(H,14,15);1H/t9-,10+,12?;/m1./s1
InChIKeyFUTBAHBGJXSEGI-OFYNKURMSA-N
XLogP1.32
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[(1-methylcyclopentyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120792797
(2S,5R)-5-(aminomethyl)-N-[(1-methylcyclobutyl)methyl]oxolane-2-carboxamide
CID 120794770
(2S,5R)-5-(aminomethyl)-N-[(1-propan-2-ylcyclopropyl)methyl]oxolane-2-carboxamide
CID 120794756
5-(aminomethyl)-N-[[1-(dimethylamino)cyclopentyl]methyl]oxolane-2-carboxamide
CID 83110105
1-[[[5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115450789
(2S,5R)-5-(aminomethyl)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120796417
1-[[[5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442661
(2S,5R)-5-(aminomethyl)-N-[[1-(2-methoxyethyl)cyclobutyl]methyl]oxolane-2-carboxamide
CID 120796422
(2S,5R)-5-(aminomethyl)-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120798867
(2S,5R)-5-(aminomethyl)-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide;hydrochloride
CID 120793583
2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide
CID 80736958
(2S,5R)-5-(aminomethyl)-N-[(1-phenylcyclopropyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785201

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride (CID 120795481) is (2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride is CC1(CNC(=O)[C@@H]2CC[C@H](CN)O2)CCCS1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is FUTBAHBGJXSEGI-OFYNKURMSA-N. The full InChI is InChI=1S/C12H22N2O2S.ClH/c1-12(5-2-6-17-12)8-14-11(15)10-4-3-9(7-13)16-10;/h9-10H,2-8,13H2,1H3,(H,14,15);1H/t9-,10+,12?;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 294.85 g/mol, XLogP of 1.32, 4 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-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120795481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).