benzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H25NO5 — CID 134939397

IUPACbenzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1(C2CC3C(O)CC[C@@H]2N3C(=O)OCc2ccccc2)OCCO1
InChIInChI=1S/C19H25NO5/c1-19(24-9-10-25-19)14-11-16-17(21)8-7-15(14)20(16)18(22)23-12-13-5-3-2-4-6-13/h2-6,14-17,21H,7-12H2,1H3/t14?,15-,16?,17?/m0/s1
InChIKeyAUKLLMCASNDGLQ-YSURMTKTSA-N
MW347.41 g/mol
LogP2.30
Rot. Bonds3

About benzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 134939397) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is benzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID134939397
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namebenzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1(C2CC3C(O)CC[C@@H]2N3C(=O)OCc2ccccc2)OCCO1
InChIInChI=1S/C19H25NO5/c1-19(24-9-10-25-19)14-11-16-17(21)8-7-15(14)20(16)18(22)23-12-13-5-3-2-4-6-13/h2-6,14-17,21H,7-12H2,1H3/t14?,15-,16?,17?/m0/s1
InChIKeyAUKLLMCASNDGLQ-YSURMTKTSA-N
XLogP2.30
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
((2S,3S,5R,7S,9S)-9-isopropyl-3,4-dimethyl-2-phenyl-1,6-dioxa-4-azaspiro[4.4]nonan-7-yl)methanol
CID 11483570
benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 162418686
benzyl (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 13917313
benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate
CID 134841306
benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate
CID 134849462
benzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 134939394
tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134962338
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate
CID 134969703
tert-butyl (4R)-4-[hydroxy-[(2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-en-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969789
tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135001557

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 134939397) is benzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC1(C2CC3C(O)CC[C@@H]2N3C(=O)OCc2ccccc2)OCCO1.
What is the InChIKey of benzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AUKLLMCASNDGLQ-YSURMTKTSA-N. The full InChI is InChI=1S/C19H25NO5/c1-19(24-9-10-25-19)14-11-16-17(21)8-7-15(14)20(16)18(22)23-12-13-5-3-2-4-6-13/h2-6,14-17,21H,7-12H2,1H3/t14?,15-,16?,17?/m0/s1.
What are the key properties of benzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 134939397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).