tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

C17H25NO3 — CID 50905252

IUPACtert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccccc1C[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(19)18-11-7-9-14(18)12-13-8-5-6-10-15(13)20-4/h5-6,8,10,14H,7,9,11-12H2,1-4H3/t14-/m0/s1
InChIKeySHORCVBTHHTFDD-AWEZNQCLSA-N
MW291.39 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 50905252) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID50905252
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccccc1C[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(19)18-11-7-9-14(18)12-13-8-5-6-10-15(13)20-4/h5-6,8,10,14H,7,9,11-12H2,1-4H3/t14-/m0/s1
InChIKeySHORCVBTHHTFDD-AWEZNQCLSA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 95735548
4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673250
[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 94816958
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 82279506
tert-butyl 2-amino-4-[(2-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 174446058
2-amino-3-methoxy-1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 120987971
[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95151432
2-(cyclopropylmethylamino)-1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119758349
2-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055471
tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 145138549

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate (CID 50905252) is tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate is COc1ccccc1C[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is SHORCVBTHHTFDD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)21-16(19)18-11-7-9-14(18)12-13-8-5-6-10-15(13)20-4/h5-6,8,10,14H,7,9,11-12H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 291.39 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)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 50905252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).