(2S,5R)-5-(aminomethyl)-N-[4-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]oxolane-2-carboxamide

C20H22FN3O3 — CID 120790880

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ccc(CC(=O)Nc3ccccc3F)cc2)O1
InChIInChI=1S/C20H22FN3O3/c21-16-3-1-2-4-17(16)24-19(25)11-13-5-7-14(8-6-13)23-20(26)18-10-9-15(12-22)27-18/h1-8,15,18H,9-12,22H2,(H,23,26)(H,24,25)/t15-,18+/m1/s1
InChIKeyIJHQAPNRTHKKHH-QAPCUYQASA-N
MW371.41 g/mol
LogP2.45
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[4-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[4-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]oxolane-2-carboxamide (PubChem CID 120790880) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]oxolane-2-carboxamide
PubChem CID120790880
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ccc(CC(=O)Nc3ccccc3F)cc2)O1
InChIInChI=1S/C20H22FN3O3/c21-16-3-1-2-4-17(16)24-19(25)11-13-5-7-14(8-6-13)23-20(26)18-10-9-15(12-22)27-18/h1-8,15,18H,9-12,22H2,(H,23,26)(H,24,25)/t15-,18+/m1/s1
InChIKeyIJHQAPNRTHKKHH-QAPCUYQASA-N
XLogP2.45
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-[4-[(2-fluorophenyl)methoxy]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120791011
(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402
(2S,5R)-5-(aminomethyl)-N-(4-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801765
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785287
(2S,5R)-5-(aminomethyl)-N-(2-hydroxyphenyl)oxolane-2-carboxamide
CID 120801756
(2S,5R)-5-(aminomethyl)-N-(4-bromo-3-fluorophenyl)oxolane-2-carboxamide
CID 120785826
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045
(2S,5R)-5-(aminomethyl)-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120790893
(2S,5R)-5-(aminomethyl)-N-(2,4-difluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120782929
(2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride
CID 120791203

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]oxolane-2-carboxamide (CID 120790880) is (2S,5R)-5-(aminomethyl)-N-[4-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)Nc2ccc(CC(=O)Nc3ccccc3F)cc2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]oxolane-2-carboxamide?
The InChIKey is IJHQAPNRTHKKHH-QAPCUYQASA-N. The full InChI is InChI=1S/C20H22FN3O3/c21-16-3-1-2-4-17(16)24-19(25)11-13-5-7-14(8-6-13)23-20(26)18-10-9-15(12-22)27-18/h1-8,15,18H,9-12,22H2,(H,23,26)(H,24,25)/t15-,18+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[4-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]oxolane-2-carboxamide has a molecular weight of 371.41 g/mol, XLogP of 2.45, 6 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-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 120790880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).