(1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C13H22N2O2 — CID 167398324

IUPAC(1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC1(CNC(=O)[C@@H]2[C@H](N)[C@H]3CC[C@@H]2O3)CCC1
InChIInChI=1S/C13H22N2O2/c1-13(5-2-6-13)7-15-12(16)10-8-3-4-9(17-8)11(10)14/h8-11H,2-7,14H2,1H3,(H,15,16)/t8-,9+,10-,11+/m0/s1
InChIKeyAPYHBIRSXHTGTO-ZRUFSTJUSA-N
MW238.33 g/mol
LogP0.80
Rot. Bonds3

About (1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 167398324) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID167398324
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name(1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC1(CNC(=O)[C@@H]2[C@H](N)[C@H]3CC[C@@H]2O3)CCC1
InChIInChI=1S/C13H22N2O2/c1-13(5-2-6-13)7-15-12(16)10-8-3-4-9(17-8)11(10)14/h8-11H,2-7,14H2,1H3,(H,15,16)/t8-,9+,10-,11+/m0/s1
InChIKeyAPYHBIRSXHTGTO-ZRUFSTJUSA-N
XLogP0.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
CID 163395483
(2S,5R)-5-(aminomethyl)-N-[(1-methylcyclobutyl)methyl]oxolane-2-carboxamide
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2-amino-N-[(1-methylcyclohexyl)methyl]cyclopentane-1-carboxamide
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2-methyl-N-[(1-methylcyclobutyl)methyl]cyclopropane-1-carboxamide
CID 130727562
(2S,5R)-5-(aminomethyl)-N-[(1-methylcyclopentyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120792797
N-[(1-methylcyclopropyl)methyl]cyclobutanecarboxamide
CID 127018359
2-(4-aminocyclohexyl)-N-[(1-methylcyclopentyl)methyl]acetamide
CID 55260453
3-amino-N-[(1-methylcyclohexyl)methyl]cyclohexane-1-carboxamide
CID 103812995
N-[(1-methylcyclopropyl)methyl]cyclopropanecarboxamide
CID 103722140
ethane;formaldehyde;N-[(1-methylcyclohexyl)methyl]cyclohexanecarboxamide
CID 90789963
2-methyl-N-[(1-methylcyclobutyl)methyl]propanamide
CID 103737357
(2S)-N-[(1-methylcyclopentyl)methyl]pyrrolidine-2-carboxamide
CID 63829240

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 167398324) is (1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CC1(CNC(=O)[C@@H]2[C@H](N)[C@H]3CC[C@@H]2O3)CCC1.
What is the InChIKey of (1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is APYHBIRSXHTGTO-ZRUFSTJUSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-13(5-2-6-13)7-15-12(16)10-8-3-4-9(17-8)11(10)14/h8-11H,2-7,14H2,1H3,(H,15,16)/t8-,9+,10-,11+/m0/s1.
What are the key properties of (1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 238.33 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 167398324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).