(2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride

C15H24Cl2FN3O2 — CID 120799679

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
SMILESCC(C)Nc1cc(F)ccc1NC(=O)[C@@H]1CC[C@H](CN)O1.Cl.Cl
InChIInChI=1S/C15H22FN3O2.2ClH/c1-9(2)18-13-7-10(16)3-5-12(13)19-15(20)14-6-4-11(8-17)21-14;;/h3,5,7,9,11,14,18H,4,6,8,17H2,1-2H3,(H,19,20);2*1H/t11-,14+;;/m1../s1
InChIKeyPSWXTPMIUPUSCW-LDDNZVBMSA-N
MW368.28 g/mol
LogP2.93
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120799679) has the molecular formula C15H24Cl2FN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120799679
Molecular FormulaC15H24Cl2FN3O2
Molecular Weight368.28 g/mol
Exact Mass367.12
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
SMILESCC(C)Nc1cc(F)ccc1NC(=O)[C@@H]1CC[C@H](CN)O1.Cl.Cl
InChIInChI=1S/C15H22FN3O2.2ClH/c1-9(2)18-13-7-10(16)3-5-12(13)19-15(20)14-6-4-11(8-17)21-14;;/h3,5,7,9,11,14,18H,4,6,8,17H2,1-2H3,(H,19,20);2*1H/t11-,14+;;/m1../s1
InChIKeyPSWXTPMIUPUSCW-LDDNZVBMSA-N
XLogP2.93
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(2,4-difluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120782929
(2S,5R)-5-(aminomethyl)-N-(4-fluoro-2-methoxyphenyl)oxolane-2-carboxamide
CID 120786966
(2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120790571
(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786075
(2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120789983
(2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride
CID 120790735
(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775
(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide
CID 120782948
(2S,5R)-5-(aminomethyl)-N-[1-(2,4-difluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784088
(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)propyl]oxolane-2-carboxamide
CID 120789856
(2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120796585
(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride
CID 120790753

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride (CID 120799679) is (2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride is CC(C)Nc1cc(F)ccc1NC(=O)[C@@H]1CC[C@H](CN)O1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is PSWXTPMIUPUSCW-LDDNZVBMSA-N. The full InChI is InChI=1S/C15H22FN3O2.2ClH/c1-9(2)18-13-7-10(16)3-5-12(13)19-15(20)14-6-4-11(8-17)21-14;;/h3,5,7,9,11,14,18H,4,6,8,17H2,1-2H3,(H,19,20);2*1H/t11-,14+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 368.28 g/mol, XLogP of 2.93, 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-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120799679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).