benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane

C27H40N2O6 — CID 158466809

IUPACbenzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane
SMILESC.C.CN1CC(O)CC1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)C1CC(O)CN1
InChIInChI=1S/C13H17NO3.C12H15NO3.2CH4/c1-14-8-11(15)7-12(14)13(16)17-9-10-5-3-2-4-6-10;14-10-6-11(13-7-10)12(15)16-8-9-4-2-1-3-5-9;;/h2-6,11-12,15H,7-9H2,1H3;1-5,10-11,13-14H,6-8H2;2*1H4
InChIKeyHFVWCOYXVQGMFL-UHFFFAOYSA-N
MW488.63 g/mol
LogP2.52
Rot. Bonds6

About benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane

benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane (PubChem CID 158466809) has the molecular formula C27H40N2O6 and a molecular weight of 488.63 g/mol. Its IUPAC name is benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane.

Molecular Properties

Compound Namebenzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane
PubChem CID158466809
Molecular FormulaC27H40N2O6
Molecular Weight488.63 g/mol
Exact Mass488.29
IUPAC Namebenzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane
SMILESC.C.CN1CC(O)CC1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)C1CC(O)CN1
InChIInChI=1S/C13H17NO3.C12H15NO3.2CH4/c1-14-8-11(15)7-12(14)13(16)17-9-10-5-3-2-4-6-10;14-10-6-11(13-7-10)12(15)16-8-9-4-2-1-3-5-9;;/h2-6,11-12,15H,7-9H2,1H3;1-5,10-11,13-14H,6-8H2;2*1H4
InChIKeyHFVWCOYXVQGMFL-UHFFFAOYSA-N
XLogP2.52
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 64714789
(4-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 65127144
(4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate
CID 65126834
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
(3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 65127027
benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123268049
benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate
CID 169198673
benzyl (4R)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 50999035
benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid
CID 159409437
benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 101425817
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
benzyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 4857905

Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane?
The IUPAC name of benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane (CID 158466809) is benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane.
What is the SMILES notation for benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane?
The canonical SMILES for benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane is C.C.CN1CC(O)CC1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)C1CC(O)CN1.
What is the InChIKey of benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane?
The InChIKey is HFVWCOYXVQGMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.C12H15NO3.2CH4/c1-14-8-11(15)7-12(14)13(16)17-9-10-5-3-2-4-6-10;14-10-6-11(13-7-10)12(15)16-8-9-4-2-1-3-5-9;;/h2-6,11-12,15H,7-9H2,1H3;1-5,10-11,13-14H,6-8H2;2*1H4.
What are the key properties of benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane?
benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane has a molecular weight of 488.63 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane is sourced from PubChem (CID 158466809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).