ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate

C15H20N2O4 — CID 120782848

IUPACethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1
InChIInChI=1S/C15H20N2O4/c1-2-20-15(19)10-3-5-11(6-4-10)17-14(18)13-8-7-12(9-16)21-13/h3-6,12-13H,2,7-9,16H2,1H3,(H,17,18)/t12-,13+/m1/s1
InChIKeySFLLPKFAAXUDRE-OLZOCXBDSA-N
MW292.34 g/mol
LogP1.31
Rot. Bonds5

About ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate

ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate (PubChem CID 120782848) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate
PubChem CID120782848
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1
InChIInChI=1S/C15H20N2O4/c1-2-20-15(19)10-3-5-11(6-4-10)17-14(18)13-8-7-12(9-16)21-13/h3-6,12-13H,2,7-9,16H2,1H3,(H,17,18)/t12-,13+/m1/s1
InChIKeySFLLPKFAAXUDRE-OLZOCXBDSA-N
XLogP1.31
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402
(2S,5R)-5-(aminomethyl)-N-[4-(propylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120788867
(2S,5R)-5-(aminomethyl)-N-(4-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801765
(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785287
methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate
CID 120784644
(2S,5R)-5-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 120782892
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 120782967
(2S,5R)-5-(aminomethyl)-N-(3-ethoxy-4-methoxyphenyl)oxolane-2-carboxamide
CID 120786894
(2S,5R)-5-(aminomethyl)-N-[4-(morpholine-4-carbonyl)phenyl]oxolane-2-carboxamide
CID 120786426
(2S,5R)-5-(aminomethyl)-N-(4-cyclohexyloxyphenyl)oxolane-2-carboxamide
CID 120793998

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate (CID 120782848) is ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1.
What is the InChIKey of ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate?
The InChIKey is SFLLPKFAAXUDRE-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-20-15(19)10-3-5-11(6-4-10)17-14(18)13-8-7-12(9-16)21-13/h3-6,12-13H,2,7-9,16H2,1H3,(H,17,18)/t12-,13+/m1/s1.
What are the key properties of ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate?
ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate has a molecular weight of 292.34 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate is sourced from PubChem (CID 120782848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).