(2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide

C15H22N2O4S — CID 120794534

IUPAC(2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide
SMILESCN(Cc1ccc(S(C)(=O)=O)cc1)C(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C15H22N2O4S/c1-17(15(18)14-8-5-12(9-16)21-14)10-11-3-6-13(7-4-11)22(2,19)20/h3-4,6-7,12,14H,5,8-10,16H2,1-2H3/t12-,14+/m1/s1
InChIKeyQPBZZYPNYNEZFB-OCCSQVGLSA-N
MW326.42 g/mol
LogP0.55
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide (PubChem CID 120794534) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide
PubChem CID120794534
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide
SMILESCN(Cc1ccc(S(C)(=O)=O)cc1)C(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C15H22N2O4S/c1-17(15(18)14-8-5-12(9-16)21-14)10-11-3-6-13(7-4-11)22(2,19)20/h3-4,6-7,12,14H,5,8-10,16H2,1-2H3/t12-,14+/m1/s1
InChIKeyQPBZZYPNYNEZFB-OCCSQVGLSA-N
XLogP0.55
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]oxolane-2-carboxamide
CID 120786862
(2S,5R)-5-(aminomethyl)-N-[(3-fluorophenyl)methyl]-N-methyloxolane-2-carboxamide
CID 120783700
(2S,5R)-5-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N-cyclopropyloxolane-2-carboxamide
CID 120786668
(2S,5R)-5-(aminomethyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120796619
5-[(4-hydroxyphenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688209
(2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide
CID 120789020
(2S,5R)-5-(aminomethyl)-N-methyl-N-(2-phenylpropyl)oxolane-2-carboxamide;hydrochloride
CID 120791903
(2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120786657
5-(aminomethyl)-N-methyl-N-(2-methylsulfanylethyl)oxolane-2-carboxamide
CID 112658871
4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-N-benzyl-N-methylpiperazine-1-carboxamide;hydrochloride
CID 120788633
(2R,3S)-N,2-dimethyl-N-[(4-methylsulfonylphenyl)methyl]morpholine-3-carboxamide
CID 120934519
(2S,5R)-5-(aminomethyl)-N-benzyl-N-(2-methoxyethyl)oxolane-2-carboxamide
CID 120783698

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide (CID 120794534) is (2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide is CN(Cc1ccc(S(C)(=O)=O)cc1)C(=O)[C@@H]1CC[C@H](CN)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide?
The InChIKey is QPBZZYPNYNEZFB-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-17(15(18)14-8-5-12(9-16)21-14)10-11-3-6-13(7-4-11)22(2,19)20/h3-4,6-7,12,14H,5,8-10,16H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide is sourced from PubChem (CID 120794534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).