tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine

C37H57N3O7 — CID 158118643

IUPACtert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CO.CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccccc1.c1ccc(OC[C@@H]2CCCN2)cc1
InChIInChI=1S/C16H23NO3.C11H15NO.C10H19NO3/c1-16(2,3)20-15(18)17-11-7-8-13(17)12-19-14-9-5-4-6-10-14;1-2-6-11(7-3-1)13-9-10-5-4-8-12-10;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4-6,9-10,13H,7-8,11-12H2,1-3H3;1-3,6-7,10,12H,4-5,8-9H2;8,12H,4-7H2,1-3H3/t13-;10-;8-/m000/s1
InChIKeyFRIHNXGOUDCKII-GYFAWQBQSA-N
MW655.88 g/mol
LogP6.66
Rot. Bonds7

About tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine

tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine (PubChem CID 158118643) has the molecular formula C37H57N3O7 and a molecular weight of 655.88 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine
PubChem CID158118643
Molecular FormulaC37H57N3O7
Molecular Weight655.88 g/mol
Exact Mass655.42
IUPAC Nametert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CO.CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccccc1.c1ccc(OC[C@@H]2CCCN2)cc1
InChIInChI=1S/C16H23NO3.C11H15NO.C10H19NO3/c1-16(2,3)20-15(18)17-11-7-8-13(17)12-19-14-9-5-4-6-10-14;1-2-6-11(7-3-1)13-9-10-5-4-8-12-10;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4-6,9-10,13H,7-8,11-12H2,1-3H3;1-3,6-7,10,12H,4-5,8-9H2;8,12H,4-7H2,1-3H3/t13-;10-;8-/m000/s1
InChIKeyFRIHNXGOUDCKII-GYFAWQBQSA-N
XLogP6.66
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.88
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (2S)-2-[(3-fluorophenoxy)methyl]pyrrolidine-1-carboxylate;(2S)-2-[(3-fluorophenoxy)methyl]pyrrolidine;2,2,2-trifluoroacetic acid
CID 160077946
tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 161714590
tert-butyl N-[(1S,2R,3R,4S)-4-(tert-butoxycarbonylamino)-2,3-dihydroxy-5-phenoxy-1-(phenoxymethyl)pentyl]carbamate
CID 469681
tert-butyl N-[(1S,2S,3S,4S)-4-(tert-butoxycarbonylamino)-2,3-dihydroxy-5-phenoxy-1-(phenoxymethyl)pentyl]carbamate
CID 469682
tert-butyl N-[(1S,2S,3R,4S)-4-(tert-butoxycarbonylamino)-2,3-dihydroxy-5-phenoxy-1-(phenoxymethyl)pentyl]carbamate
CID 469683
tert-butyl N-[(1S,2S,4R)-4-(tert-butoxycarbonylamino)-2-hydroxy-5-phenoxy-1-(phenoxymethyl)pentyl]carbamate
CID 469684
tert-butyl N-[(1S,2R,4R)-4-(tert-butoxycarbonylamino)-2-hydroxy-5-phenoxy-1-(phenoxymethyl)pentyl]carbamate
CID 469685
tert-butyl N-[(2R)-1-[(4S,5S)-2-oxo-4-(phenoxymethyl)-1,3-oxazolidin-5-yl]-3-phenoxypropan-2-yl]carbamate
CID 10503346
tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate
CID 58533414
(2S,4S)-1-tert-butoxycarbonyl-4-phenoxy-2-pyrrolidinylmethanol
CID 59838273
tert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate
CID 68849526
tert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69047925

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine?
The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine (CID 158118643) is tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine.
What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine?
The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine is CC(C)(C)OC(=O)N1CCC[C@H]1CO.CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccccc1.c1ccc(OC[C@@H]2CCCN2)cc1.
What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine?
The InChIKey is FRIHNXGOUDCKII-GYFAWQBQSA-N. The full InChI is InChI=1S/C16H23NO3.C11H15NO.C10H19NO3/c1-16(2,3)20-15(18)17-11-7-8-13(17)12-19-14-9-5-4-6-10-14;1-2-6-11(7-3-1)13-9-10-5-4-8-12-10;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4-6,9-10,13H,7-8,11-12H2,1-3H3;1-3,6-7,10,12H,4-5,8-9H2;8,12H,4-7H2,1-3H3/t13-;10-;8-/m000/s1.
What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine?
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine has a molecular weight of 655.88 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine is sourced from PubChem (CID 158118643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).