benzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate

C19H27NO3 — CID 167711510

IUPACbenzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate
SMILESCN1C[C@@H](CC2CCOCC2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO3/c1-20-13-17(11-15-7-9-22-10-8-15)12-18(20)19(21)23-14-16-5-3-2-4-6-16/h2-6,15,17-18H,7-14H2,1H3/t17-,18-/m0/s1
InChIKeyQAZNPJKFSVNGSO-ROUUACIJSA-N
MW317.43 g/mol
LogP2.87
Rot. Bonds5

About benzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate

benzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate (PubChem CID 167711510) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is benzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate
PubChem CID167711510
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namebenzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate
SMILESCN1C[C@@H](CC2CCOCC2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO3/c1-20-13-17(11-15-7-9-22-10-8-15)12-18(20)19(21)23-14-16-5-3-2-4-6-16/h2-6,15,17-18H,7-14H2,1H3/t17-,18-/m0/s1
InChIKeyQAZNPJKFSVNGSO-ROUUACIJSA-N
XLogP2.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid
CID 167711509
benzyl N-methyl-N-(oxan-4-ylmethyl)carbamate
CID 110752436
(2R,4S)-4-benzyl-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766680
2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 68804937
benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane
CID 158466809
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 155933508
benzyl N-[5-(cyclopropylmethyl)-1-propan-2-ylpiperidin-3-yl]carbamate
CID 112544983
1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate
CID 171065423
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl (4R)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 50999035

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate (CID 167711510) is benzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate is CN1C[C@@H](CC2CCOCC2)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate?
The InChIKey is QAZNPJKFSVNGSO-ROUUACIJSA-N. The full InChI is InChI=1S/C19H27NO3/c1-20-13-17(11-15-7-9-22-10-8-15)12-18(20)19(21)23-14-16-5-3-2-4-6-16/h2-6,15,17-18H,7-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of benzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate?
benzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 167711510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).