tert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate

C21H33NO4 — CID 170594310

IUPACtert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate
SMILESCC[C@H](COCc1ccccc1)CO[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H33NO4/c1-5-17(14-24-15-18-9-7-6-8-10-18)16-25-19-11-12-22(13-19)20(23)26-21(2,3)4/h6-10,17,19H,5,11-16H2,1-4H3/t17-,19+/m1/s1
InChIKeyZIWYXVUYMOOXRW-MJGOQNOKSA-N
MW363.50 g/mol
LogP4.26
Rot. Bonds8

About tert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate (PubChem CID 170594310) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate
PubChem CID170594310
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Nametert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate
SMILESCC[C@H](COCc1ccccc1)CO[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H33NO4/c1-5-17(14-24-15-18-9-7-6-8-10-18)16-25-19-11-12-22(13-19)20(23)26-21(2,3)4/h6-10,17,19H,5,11-16H2,1-4H3/t17-,19+/m1/s1
InChIKeyZIWYXVUYMOOXRW-MJGOQNOKSA-N
XLogP4.26
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate
CID 178134938
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
tert-butyl 4-[(2S)-2-[(2R)-2-hydroxy-3-phenylmethoxypropyl]cyclopropyl]piperidine-1-carboxylate
CID 67962174
tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate
CID 123743477
tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128527
tert-butyl (3S)-3-[2-(furan-2-yl)-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 71629342
tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
CID 67240772

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate (CID 170594310) is tert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate is CC[C@H](COCc1ccccc1)CO[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate?
The InChIKey is ZIWYXVUYMOOXRW-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H33NO4/c1-5-17(14-24-15-18-9-7-6-8-10-18)16-25-19-11-12-22(13-19)20(23)26-21(2,3)4/h6-10,17,19H,5,11-16H2,1-4H3/t17-,19+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170594310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).