(2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide

C15H21FN2O2S — CID 120784458

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCCSCc2ccccc2F)O1
InChIInChI=1S/C15H21FN2O2S/c16-13-4-2-1-3-11(13)10-21-8-7-18-15(19)14-6-5-12(9-17)20-14/h1-4,12,14H,5-10,17H2,(H,18,19)/t12-,14+/m1/s1
InChIKeyKGRLWSQZGAKWOH-OCCSQVGLSA-N
MW312.41 g/mol
LogP1.68
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide (PubChem CID 120784458) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide
PubChem CID120784458
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCCSCc2ccccc2F)O1
InChIInChI=1S/C15H21FN2O2S/c16-13-4-2-1-3-11(13)10-21-8-7-18-15(19)14-6-5-12(9-17)20-14/h1-4,12,14H,5-10,17H2,(H,18,19)/t12-,14+/m1/s1
InChIKeyKGRLWSQZGAKWOH-OCCSQVGLSA-N
XLogP1.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-(2-fluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784268
(2S,5R)-5-(aminomethyl)-N-[2-(2,6-difluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787343
(2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120789465
(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785931
(2R)-2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 119271967
(2S,5R)-5-(aminomethyl)-N-[4-[(2-fluorophenyl)methoxy]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120791011
(2S,5R)-5-(aminomethyl)-N-(naphthalen-1-ylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120786169
(2S,5R)-5-(aminomethyl)-N-[2-(2,3-dichlorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120788603
(2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785869
(2S,5R)-5-(aminomethyl)-N-[(2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120783134
(2S,5R)-5-(aminomethyl)-N-[(2,4-difluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786007
N-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride
CID 120798153

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide (CID 120784458) is (2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)NCCSCc2ccccc2F)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide?
The InChIKey is KGRLWSQZGAKWOH-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c16-13-4-2-1-3-11(13)10-21-8-7-18-15(19)14-6-5-12(9-17)20-14/h1-4,12,14H,5-10,17H2,(H,18,19)/t12-,14+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide has a molecular weight of 312.41 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 120784458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).