tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate

C18H27NO3 — CID 156749662

IUPACtert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate
SMILESCO[C@@]1(C)CCN(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C18H27NO3/c1-17(2,3)22-16(20)19-12-11-18(4,21-5)15(19)13-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-,18-/m0/s1
InChIKeyVVFKCBMROCROQG-YJBOKZPZSA-N
MW305.42 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate (PubChem CID 156749662) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate
PubChem CID156749662
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate
SMILESCO[C@@]1(C)CCN(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C18H27NO3/c1-17(2,3)22-16(20)19-12-11-18(4,21-5)15(19)13-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-,18-/m0/s1
InChIKeyVVFKCBMROCROQG-YJBOKZPZSA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
(1-acetyl-2-benzyl-3-methylpyrrolidin-3-yl) carbamate
CID 175411428
tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 165341918
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 166107663
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate
CID 146598261
tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate
CID 15222507

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate (CID 156749662) is tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate is CO[C@@]1(C)CCN(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate?
The InChIKey is VVFKCBMROCROQG-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H27NO3/c1-17(2,3)22-16(20)19-12-11-18(4,21-5)15(19)13-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-,18-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156749662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).