(2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride

C17H21ClF3N3O4 — CID 120793465

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2=O)O1
InChIInChI=1S/C17H20F3N3O4.ClH/c18-17(19,20)27-11-3-1-2-10(8-11)23-7-6-13(16(23)25)22-15(24)14-5-4-12(9-21)26-14;/h1-3,8,12-14H,4-7,9,21H2,(H,22,24);1H/t12-,13?,14+;/m1./s1
InChIKeyIQQQCVSAZNSPPF-VBFQVJHPSA-N
MW423.82 g/mol
LogP1.73
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120793465) has the molecular formula C17H21ClF3N3O4 and a molecular weight of 423.82 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride
PubChem CID120793465
Molecular FormulaC17H21ClF3N3O4
Molecular Weight423.82 g/mol
Exact Mass423.12
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2=O)O1
InChIInChI=1S/C17H20F3N3O4.ClH/c18-17(19,20)27-11-3-1-2-10(8-11)23-7-6-13(16(23)25)22-15(24)14-5-4-12(9-21)26-14;/h1-3,8,12-14H,4-7,9,21H2,(H,22,24);1H/t12-,13?,14+;/m1./s1
InChIKeyIQQQCVSAZNSPPF-VBFQVJHPSA-N
XLogP1.73
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate
CID 139010568
N-[(3S)-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 95627572
(2S,5R)-5-(aminomethyl)-N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]oxolane-2-carboxamide
CID 120793260
(2S,5R)-5-(aminomethyl)-N-[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]oxolane-2-carboxamide
CID 120795138
5-amino-2-methyl-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]benzamide;hydrochloride
CID 120633308
(2S,5R)-5-(aminomethyl)-N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride
CID 120794195
(2S,5R)-5-(aminomethyl)-N-[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]oxolane-2-carboxamide
CID 120795888
2-amino-3-methyl-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]pentanamide
CID 119787502
sodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate
CID 139001995
methyl 2-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethoxy]acetate
CID 139000528
2-(2-methoxyethylamino)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide
CID 119787510
1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid
CID 167917563

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride (CID 120793465) is (2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2=O)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is IQQQCVSAZNSPPF-VBFQVJHPSA-N. The full InChI is InChI=1S/C17H20F3N3O4.ClH/c18-17(19,20)27-11-3-1-2-10(8-11)23-7-6-13(16(23)25)22-15(24)14-5-4-12(9-21)26-14;/h1-3,8,12-14H,4-7,9,21H2,(H,22,24);1H/t12-,13?,14+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 423.82 g/mol, XLogP of 1.73, 5 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-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120793465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).