benzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C22H28N2O5 — CID 102125706

IUPACbenzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC[C@H](C)[C@H]1COC(=O)N1C(=O)[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H28N2O5/c1-3-14(2)19-13-29-22(27)24(19)20(25)17-11-16-9-10-18(17)23(16)21(26)28-12-15-7-5-4-6-8-15/h4-8,14,16-19H,3,9-13H2,1-2H3/t14-,16+,17+,18-,19+/m0/s1
InChIKeyMQBLAYIYNVSGGR-SXXASDTRSA-N
MW400.48 g/mol
LogP3.57
Rot. Bonds5

About benzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

benzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 102125706) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is benzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID102125706
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namebenzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC[C@H](C)[C@H]1COC(=O)N1C(=O)[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H28N2O5/c1-3-14(2)19-13-29-22(27)24(19)20(25)17-11-16-9-10-18(17)23(16)21(26)28-12-15-7-5-4-6-8-15/h4-8,14,16-19H,3,9-13H2,1-2H3/t14-,16+,17+,18-,19+/m0/s1
InChIKeyMQBLAYIYNVSGGR-SXXASDTRSA-N
XLogP3.57
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Related Compounds

7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 118353248
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl 3-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938189
benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946985
(1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11797331
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937944
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952514

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of benzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 102125706) is benzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for benzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for benzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC[C@H](C)[C@H]1COC(=O)N1C(=O)[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is MQBLAYIYNVSGGR-SXXASDTRSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-3-14(2)19-13-29-22(27)24(19)20(25)17-11-16-9-10-18(17)23(16)21(26)28-12-15-7-5-4-6-8-15/h4-8,14,16-19H,3,9-13H2,1-2H3/t14-,16+,17+,18-,19+/m0/s1.
What are the key properties of benzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
benzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 102125706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).