(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride

C16H22ClN3O3 — CID 120785287

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(NC(=O)C3CC3)cc2)O1
InChIInChI=1S/C16H21N3O3.ClH/c17-9-13-7-8-14(22-13)16(21)19-12-5-3-11(4-6-12)18-15(20)10-1-2-10;/h3-6,10,13-14H,1-2,7-9,17H2,(H,18,20)(H,19,21);1H/t13-,14+;/m1./s1
InChIKeyOQZCZEBCDZJZTL-DFQHDRSWSA-N
MW339.82 g/mol
LogP1.90
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120785287) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120785287
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(NC(=O)C3CC3)cc2)O1
InChIInChI=1S/C16H21N3O3.ClH/c17-9-13-7-8-14(22-13)16(21)19-12-5-3-11(4-6-12)18-15(20)10-1-2-10;/h3-6,10,13-14H,1-2,7-9,17H2,(H,18,20)(H,19,21);1H/t13-,14+;/m1./s1
InChIKeyOQZCZEBCDZJZTL-DFQHDRSWSA-N
XLogP1.90
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(4-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801765
(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(2S,5R)-5-(aminomethyl)-N-(4-propan-2-ylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782887
(2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120799689
1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-N-(4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 120791565
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide;hydrochloride
CID 120782540
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1H-inden-5-yl)oxolane-2-carboxamide;hydrochloride
CID 120783405
(2S,5R)-5-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 120782892
(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785329
ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate
CID 120782848

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride (CID 120785287) is (2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(NC(=O)C3CC3)cc2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is OQZCZEBCDZJZTL-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H21N3O3.ClH/c17-9-13-7-8-14(22-13)16(21)19-12-5-3-11(4-6-12)18-15(20)10-1-2-10;/h3-6,10,13-14H,1-2,7-9,17H2,(H,18,20)(H,19,21);1H/t13-,14+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 339.82 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120785287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).