[(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride

C12H17ClN2O3 — CID 66997327

IUPAC[(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
SMILESCl.O=C(O)N(Cc1ccncc1)C[C@@H]1CCCO1
InChIInChI=1S/C12H16N2O3.ClH/c15-12(16)14(9-11-2-1-7-17-11)8-10-3-5-13-6-4-10;/h3-6,11H,1-2,7-9H2,(H,15,16);1H/t11-;/m0./s1
InChIKeyYQOWHRXHYJEXRV-MERQFXBCSA-N
MW272.73 g/mol
LogP2.16
Rot. Bonds4

About [(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride

[(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride (PubChem CID 66997327) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
PubChem CID66997327
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name[(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
SMILESCl.O=C(O)N(Cc1ccncc1)C[C@@H]1CCCO1
InChIInChI=1S/C12H16N2O3.ClH/c15-12(16)14(9-11-2-1-7-17-11)8-10-3-5-13-6-4-10;/h3-6,11H,1-2,7-9H2,(H,15,16);1H/t11-;/m0./s1
InChIKeyYQOWHRXHYJEXRV-MERQFXBCSA-N
XLogP2.16
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid
CID 166275346
3-chloro-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-4-ylmethyl)benzamide
CID 97347862
(E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 131944691
5-(methylsulfanylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 90648755
3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 99954668
4-chloro-1-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 131919524
3-amino-N-benzyl-N-(oxolan-2-ylmethyl)propanamide;hydrochloride
CID 119302483
1,1-bis[[(2R)-oxolan-2-yl]methyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea
CID 52520502
3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
CID 47849575
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide
CID 125178218
2-indol-1-yl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
CID 91770989
N-methyl-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
CID 110733149

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride?
The IUPAC name of [(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride (CID 66997327) is [(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride is Cl.O=C(O)N(Cc1ccncc1)C[C@@H]1CCCO1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride?
The InChIKey is YQOWHRXHYJEXRV-MERQFXBCSA-N. The full InChI is InChI=1S/C12H16N2O3.ClH/c15-12(16)14(9-11-2-1-7-17-11)8-10-3-5-13-6-4-10;/h3-6,11H,1-2,7-9H2,(H,15,16);1H/t11-;/m0./s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride?
[(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride has a molecular weight of 272.73 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride is sourced from PubChem (CID 66997327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).