benzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C22H27NO3 — CID 46945129

IUPACbenzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC1(C)CC(COCc2ccccc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H27NO3/c1-22(2)13-20(16-25-14-18-9-5-3-6-10-18)23(17-22)21(24)26-15-19-11-7-4-8-12-19/h3-12,20H,13-17H2,1-2H3
InChIKeyVOFDKKPNVHRVQB-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.64
Rot. Bonds6

About benzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

benzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 46945129) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is benzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID46945129
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Namebenzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC1(C)CC(COCc2ccccc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H27NO3/c1-22(2)13-20(16-25-14-18-9-5-3-6-10-18)23(17-22)21(24)26-15-19-11-7-4-8-12-19/h3-12,20H,13-17H2,1-2H3
InChIKeyVOFDKKPNVHRVQB-UHFFFAOYSA-N
XLogP4.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Z-D-Prolinol
CID 5314177
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
benzyl N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamate
CID 46877990
Ephedroxane
CID 161171
Mlv 3076
CID 128596
2-Oxazolidinone, 4-(2-methylpropyl)-5-phenyl-3-(3-(1-piperidinyl)propyl)-, (4R-cis)-
CID 13713344
2-Oxazolidinone, 4-(2-methylpropyl)-5-phenyl-3-(3-(1-piperidinyl)propyl)-, (4S-trans)-
CID 13713346
2-Oxazolidinone, 4-(2-methylpropyl)-5-phenyl-3-(3-(1-piperidinyl)propyl)-, (4R-trans)-
CID 13713348
Dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate
CID 1101146

Frequently Asked Questions

What is the IUPAC name of benzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 46945129) is benzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CC1(C)CC(COCc2ccccc2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is VOFDKKPNVHRVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-22(2)13-20(16-25-14-18-9-5-3-6-10-18)23(17-22)21(24)26-15-19-11-7-4-8-12-19/h3-12,20H,13-17H2,1-2H3.
What are the key properties of benzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
benzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 46945129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).