(2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide

C16H23N3O4 — CID 120786558

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide
SMILESCN(C)C(=O)COc1cccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c1
InChIInChI=1S/C16H23N3O4/c1-19(2)15(20)10-22-12-5-3-4-11(8-12)18-16(21)14-7-6-13(9-17)23-14/h3-5,8,13-14H,6-7,9-10,17H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyVJYJWYJSTVSTQT-KGLIPLIRSA-N
MW321.38 g/mol
LogP0.60
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide (PubChem CID 120786558) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide
PubChem CID120786558
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide
SMILESCN(C)C(=O)COc1cccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c1
InChIInChI=1S/C16H23N3O4/c1-19(2)15(20)10-22-12-5-3-4-11(8-12)18-16(21)14-7-6-13(9-17)23-14/h3-5,8,13-14H,6-7,9-10,17H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyVJYJWYJSTVSTQT-KGLIPLIRSA-N
XLogP0.60
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(3-ethoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120786061
(2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785449
(2S,5R)-5-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxolane-2-carboxamide
CID 120787434
(2S,5R)-5-(aminomethyl)-N-[3-(2-methylpropoxy)phenyl]oxolane-2-carboxamide
CID 120786642
(2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide
CID 120790166
4-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672572
(2S,5R)-5-(aminomethyl)-N-(3-pyridin-2-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride
CID 120800465
(2S,5R)-5-(aminomethyl)-N-[3-(methylcarbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785446
(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801761
(2S,5R)-5-(aminomethyl)-N-[3-[(3-fluorophenoxy)methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120788263
(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782725
(2R,5S)-5-[(3-ethoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944592

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide (CID 120786558) is (2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide is CN(C)C(=O)COc1cccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide?
The InChIKey is VJYJWYJSTVSTQT-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-19(2)15(20)10-22-12-5-3-4-11(8-12)18-16(21)14-7-6-13(9-17)23-14/h3-5,8,13-14H,6-7,9-10,17H2,1-2H3,(H,18,21)/t13-,14+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 0.60, 6 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-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 120786558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).