(2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide

C18H28N2O4 — CID 120790226

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide
SMILESCC(C)OCCOCc1cccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c1
InChIInChI=1S/C18H28N2O4/c1-13(2)23-9-8-22-12-14-4-3-5-15(10-14)20-18(21)17-7-6-16(11-19)24-17/h3-5,10,13,16-17H,6-9,11-12,19H2,1-2H3,(H,20,21)/t16-,17+/m1/s1
InChIKeyVEJOFCQVDUUAQC-SJORKVTESA-N
MW336.43 g/mol
LogP2.07
Rot. Bonds9

About (2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide (PubChem CID 120790226) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide
PubChem CID120790226
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide
SMILESCC(C)OCCOCc1cccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c1
InChIInChI=1S/C18H28N2O4/c1-13(2)23-9-8-22-12-14-4-3-5-15(10-14)20-18(21)17-7-6-16(11-19)24-17/h3-5,10,13,16-17H,6-9,11-12,19H2,1-2H3,(H,20,21)/t16-,17+/m1/s1
InChIKeyVEJOFCQVDUUAQC-SJORKVTESA-N
XLogP2.07
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid
CID 115339928
N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]pyrrolidine-3-carboxamide
CID 119754199
(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801761
(2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide
CID 120790166
(2S,5R)-5-(aminomethyl)-N-[3-[(3-fluorophenoxy)methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120788263
(2S,5R)-5-(aminomethyl)-N-[3-(2-methylpropoxy)phenyl]oxolane-2-carboxamide
CID 120786642
(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide
CID 120793718
(2S,5R)-5-(aminomethyl)-N-[3-(methylcarbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785446
(2S,5R)-5-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxolane-2-carboxamide
CID 120787434
(2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide
CID 120794006
N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]morpholine-3-carboxamide
CID 119754157
3-amino-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]butanamide
CID 119754191

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide (CID 120790226) is (2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide is CC(C)OCCOCc1cccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide?
The InChIKey is VEJOFCQVDUUAQC-SJORKVTESA-N. The full InChI is InChI=1S/C18H28N2O4/c1-13(2)23-9-8-22-12-14-4-3-5-15(10-14)20-18(21)17-7-6-16(11-19)24-17/h3-5,10,13,16-17H,6-9,11-12,19H2,1-2H3,(H,20,21)/t16-,17+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide has a molecular weight of 336.43 g/mol, XLogP of 2.07, 9 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-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 120790226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).