(1R,2S,4R)-N-benzyl-N-[[(2S)-oxolan-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C19H25NO3 — CID 98790853

IUPAC(1R,2S,4R)-N-benzyl-N-[[(2S)-oxolan-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C([C@H]1C[C@H]2CC[C@H]1O2)N(Cc1ccccc1)C[C@@H]1CCCO1
InChIInChI=1S/C19H25NO3/c21-19(17-11-15-8-9-18(17)23-15)20(13-16-7-4-10-22-16)12-14-5-2-1-3-6-14/h1-3,5-6,15-18H,4,7-13H2/t15-,16+,17+,18-/m1/s1
InChIKeySXFVYIUEOBLQNX-VSZNYVQBSA-N
MW315.41 g/mol
LogP2.76
Rot. Bonds5

About (1R,2S,4R)-N-benzyl-N-[[(2S)-oxolan-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,4R)-N-benzyl-N-[[(2S)-oxolan-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98790853) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (1R,2S,4R)-N-benzyl-N-[[(2S)-oxolan-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-N-benzyl-N-[[(2S)-oxolan-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98790853
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(1R,2S,4R)-N-benzyl-N-[[(2S)-oxolan-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C([C@H]1C[C@H]2CC[C@H]1O2)N(Cc1ccccc1)C[C@@H]1CCCO1
InChIInChI=1S/C19H25NO3/c21-19(17-11-15-8-9-18(17)23-15)20(13-16-7-4-10-22-16)12-14-5-2-1-3-6-14/h1-3,5-6,15-18H,4,7-13H2/t15-,16+,17+,18-/m1/s1
InChIKeySXFVYIUEOBLQNX-VSZNYVQBSA-N
XLogP2.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 71876169
4-[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 129467722
4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
CID 119182310
3-amino-N-benzyl-N-(oxolan-2-ylmethyl)propanamide;hydrochloride
CID 119302483
(2S)-2-amino-N-benzyl-N-(oxolan-2-ylmethyl)propanamide
CID 119302482
(3R)-N-benzyl-1-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 94641042
1-(furan-2-ylmethyl)-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 98873470
2-(4-aminophenyl)-N-benzyl-N-(oxolan-2-ylmethyl)acetamide
CID 119747350
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclobutanecarboxamide
CID 3556620
(2S)-N-benzyl-2-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 97061654
4-amino-N-benzyl-N-(oxolan-2-ylmethyl)pentanamide
CID 120561181
4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid
CID 119182305

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-N-benzyl-N-[[(2S)-oxolan-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,4R)-N-benzyl-N-[[(2S)-oxolan-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 98790853) is (1R,2S,4R)-N-benzyl-N-[[(2S)-oxolan-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,4R)-N-benzyl-N-[[(2S)-oxolan-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,4R)-N-benzyl-N-[[(2S)-oxolan-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C([C@H]1C[C@H]2CC[C@H]1O2)N(Cc1ccccc1)C[C@@H]1CCCO1.
What is the InChIKey of (1R,2S,4R)-N-benzyl-N-[[(2S)-oxolan-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is SXFVYIUEOBLQNX-VSZNYVQBSA-N. The full InChI is InChI=1S/C19H25NO3/c21-19(17-11-15-8-9-18(17)23-15)20(13-16-7-4-10-22-16)12-14-5-2-1-3-6-14/h1-3,5-6,15-18H,4,7-13H2/t15-,16+,17+,18-/m1/s1.
What are the key properties of (1R,2S,4R)-N-benzyl-N-[[(2S)-oxolan-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,4R)-N-benzyl-N-[[(2S)-oxolan-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 315.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-N-benzyl-N-[[(2S)-oxolan-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98790853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).