benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate

C20H27NO6 — CID 134841306

IUPACbenzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](O)[C@@H](O)[C@@H]1[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C20H27NO6/c22-15-11-21(19(24)25-12-14-7-3-1-4-8-14)17(18(15)23)16-13-26-20(27-16)9-5-2-6-10-20/h1,3-4,7-8,15-18,22-23H,2,5-6,9-13H2/t15-,16-,17+,18-/m1/s1
InChIKeyGAHRXLXMQNCMSD-ZJPYXAASSA-N
MW377.44 g/mol
LogP1.80
Rot. Bonds3

About benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate

benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate (PubChem CID 134841306) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate
PubChem CID134841306
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Namebenzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](O)[C@@H](O)[C@@H]1[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C20H27NO6/c22-15-11-21(19(24)25-12-14-7-3-1-4-8-14)17(18(15)23)16-13-26-20(27-16)9-5-2-6-10-20/h1,3-4,7-8,15-18,22-23H,2,5-6,9-13H2/t15-,16-,17+,18-/m1/s1
InChIKeyGAHRXLXMQNCMSD-ZJPYXAASSA-N
XLogP1.80
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate
CID 71305589
(5R,6S,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172446212
(5R,6R,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172462656
Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
(2r,3r,4r)-N-benzyloxylcarbonyl-2-benzyloxymethyl-4-fluoro-3-hydroxyl-pyrrolidine
CID 129713816
(2r,3r,4r)-N-benzyloxylcarbonyl-4-benzyloxy-2-fluoromethyl-3-hydroxyl-pyrrolidine
CID 129713817
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
benzyl N-[[(2S,3R,4R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methyl]carbamate
CID 452502
Benzyl 2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
CID 85248335
((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
(8S)-7-[(benzyloxy)carbonyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 12811387
(2r,3r,4r,5r)-N-benzyloxylcarbonyl-3-hydroxyl-2,5-dibenzyloxymethyl-4-benzyloxy-pyrrolidine
CID 67157303

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate (CID 134841306) is benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@@H](O)[C@@H](O)[C@@H]1[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The InChIKey is GAHRXLXMQNCMSD-ZJPYXAASSA-N. The full InChI is InChI=1S/C20H27NO6/c22-15-11-21(19(24)25-12-14-7-3-1-4-8-14)17(18(15)23)16-13-26-20(27-16)9-5-2-6-10-20/h1,3-4,7-8,15-18,22-23H,2,5-6,9-13H2/t15-,16-,17+,18-/m1/s1.
What are the key properties of benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate?
benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 134841306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).