(2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide

C14H18Cl2N2O3 — CID 120793942

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCC(O)c2cc(Cl)cc(Cl)c2)O1
InChIInChI=1S/C14H18Cl2N2O3/c15-9-3-8(4-10(16)5-9)12(19)7-18-14(20)13-2-1-11(6-17)21-13/h3-5,11-13,19H,1-2,6-7,17H2,(H,18,20)/t11-,12?,13+/m1/s1
InChIKeyWAUIKODBDFNLPW-YPHAAILGSA-N
MW333.22 g/mol
LogP1.65
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide (PubChem CID 120793942) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide
PubChem CID120793942
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCC(O)c2cc(Cl)cc(Cl)c2)O1
InChIInChI=1S/C14H18Cl2N2O3/c15-9-3-8(4-10(16)5-9)12(19)7-18-14(20)13-2-1-11(6-17)21-13/h3-5,11-13,19H,1-2,6-7,17H2,(H,18,20)/t11-,12?,13+/m1/s1
InChIKeyWAUIKODBDFNLPW-YPHAAILGSA-N
XLogP1.65
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(2-hydroxy-2-naphthalen-2-ylethyl)oxolane-2-carboxamide;hydrochloride
CID 120786041
N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]cyclopropanecarboxamide
CID 96501089
(2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride
CID 120794657
(2S,5R)-5-(aminomethyl)-N-[2-hydroxy-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120793169
5-(aminomethyl)-N-(2,2-difluoroethyl)oxolane-2-carboxamide
CID 115406853
(2S,5R)-5-(aminomethyl)-N-(2,3-diphenylpropyl)oxolane-2-carboxamide;hydrochloride
CID 120794963
(2S,5R)-5-(aminomethyl)-N-[2-(4-chlorophenyl)ethyl]oxolane-2-carboxamide
CID 120783060
(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)propyl]oxolane-2-carboxamide
CID 120789856
(2S,5R)-5-(aminomethyl)-N-(2-cyclohexyl-2-hydroxyethyl)oxolane-2-carboxamide;hydrochloride
CID 120788183
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798751
(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride
CID 120794703
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-methylpiperidine-4-carboxamide
CID 111539033

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide (CID 120793942) is (2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)NCC(O)c2cc(Cl)cc(Cl)c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide?
The InChIKey is WAUIKODBDFNLPW-YPHAAILGSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c15-9-3-8(4-10(16)5-9)12(19)7-18-14(20)13-2-1-11(6-17)21-13/h3-5,11-13,19H,1-2,6-7,17H2,(H,18,20)/t11-,12?,13+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide has a molecular weight of 333.22 g/mol, XLogP of 1.65, 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-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide is sourced from PubChem (CID 120793942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).