(2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride

C16H23ClF2N2O4 — CID 120791545

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCOc1ccc(CCNC(=O)[C@@H]2CC[C@H](CN)O2)cc1OC(F)F.Cl
InChIInChI=1S/C16H22F2N2O4.ClH/c1-22-12-4-2-10(8-14(12)24-16(17)18)6-7-20-15(21)13-5-3-11(9-19)23-13;/h2,4,8,11,13,16H,3,5-7,9,19H2,1H3,(H,20,21);1H/t11-,13+;/m1./s1
InChIKeyDAYMNJSTKVPWLU-YLAFAASESA-N
MW380.82 g/mol
LogP1.88
Rot. Bonds8

About (2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120791545) has the molecular formula C16H23ClF2N2O4 and a molecular weight of 380.82 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120791545
Molecular FormulaC16H23ClF2N2O4
Molecular Weight380.82 g/mol
Exact Mass380.13
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCOc1ccc(CCNC(=O)[C@@H]2CC[C@H](CN)O2)cc1OC(F)F.Cl
InChIInChI=1S/C16H22F2N2O4.ClH/c1-22-12-4-2-10(8-14(12)24-16(17)18)6-7-20-15(21)13-5-3-11(9-19)23-13;/h2,4,8,11,13,16H,3,5-7,9,19H2,1H3,(H,20,21);1H/t11-,13+;/m1./s1
InChIKeyDAYMNJSTKVPWLU-YLAFAASESA-N
XLogP1.88
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.82
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride with MolForge

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Related Compounds

9-amino-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120988428
2-(cyclopropylmethylamino)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]acetamide;hydrochloride
CID 119767848
(2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120790695
(2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride
CID 120791253
4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride
CID 120930282
(3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8857035
1-amino-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]cyclopropane-1-carboxamide
CID 65464069
1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 32523814
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
N-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46438041
2-amino-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-methylpentanamide
CID 119767861
3-amino-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-phenylpropanamide;hydrochloride
CID 119951056

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride (CID 120791545) is (2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride is COc1ccc(CCNC(=O)[C@@H]2CC[C@H](CN)O2)cc1OC(F)F.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is DAYMNJSTKVPWLU-YLAFAASESA-N. The full InChI is InChI=1S/C16H22F2N2O4.ClH/c1-22-12-4-2-10(8-14(12)24-16(17)18)6-7-20-15(21)13-5-3-11(9-19)23-13;/h2,4,8,11,13,16H,3,5-7,9,19H2,1H3,(H,20,21);1H/t11-,13+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 380.82 g/mol, XLogP of 1.88, 8 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-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120791545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).