tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate

C18H30N2O4 — CID 163395483

IUPACtert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCC1(CNC(=O)[C@@H]2[C@H](NC(=O)OC(C)(C)C)[C@H]3CC[C@@H]2O3)CCC1
InChIInChI=1S/C18H30N2O4/c1-17(2,3)24-16(22)20-14-12-7-6-11(23-12)13(14)15(21)19-10-18(4)8-5-9-18/h11-14H,5-10H2,1-4H3,(H,19,21)(H,20,22)/t11-,12+,13-,14+/m0/s1
InChIKeyBAWXBHLORVYRJQ-RFQIPJPRSA-N
MW338.45 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate

tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate (PubChem CID 163395483) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
PubChem CID163395483
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Nametert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCC1(CNC(=O)[C@@H]2[C@H](NC(=O)OC(C)(C)C)[C@H]3CC[C@@H]2O3)CCC1
InChIInChI=1S/C18H30N2O4/c1-17(2,3)24-16(22)20-14-12-7-6-11(23-12)13(14)15(21)19-10-18(4)8-5-9-18/h11-14H,5-10H2,1-4H3,(H,19,21)(H,20,22)/t11-,12+,13-,14+/m0/s1
InChIKeyBAWXBHLORVYRJQ-RFQIPJPRSA-N
XLogP2.36
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 167111093
tert-butyl N-[(1S,2R)-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclooctyl]carbamate
CID 168782686
(1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 167398324
tert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
CID 117274987
tert-butyl N-[4-[(1-methylcyclohexyl)methylamino]cyclohexyl]carbamate
CID 103949089
tert-butyl N-[4-[(1-methylcyclopropyl)methylamino]cyclohexyl]carbamate
CID 103948953
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-[1-hydroxy-4-(1-methylcyclobutyl)butan-2-yl]carbamate
CID 170168856
tert-butyl N-[(1-methylcyclopropyl)methyl]carbamate;ethane;methyl 2-methylpropanoate;molecular hydrogen
CID 178159968
2-methyl-N-[(1-methylcyclobutyl)methyl]cyclopropane-1-carboxamide
CID 130727562
tert-butyl N-[8-[(3-methyloxetan-3-yl)methylamino]-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255683
tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 105468024

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate (CID 163395483) is tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate is CC1(CNC(=O)[C@@H]2[C@H](NC(=O)OC(C)(C)C)[C@H]3CC[C@@H]2O3)CCC1.
What is the InChIKey of tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
The InChIKey is BAWXBHLORVYRJQ-RFQIPJPRSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-17(2,3)24-16(22)20-14-12-7-6-11(23-12)13(14)15(21)19-10-18(4)8-5-9-18/h11-14H,5-10H2,1-4H3,(H,19,21)(H,20,22)/t11-,12+,13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate has a molecular weight of 338.45 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate is sourced from PubChem (CID 163395483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).