benzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate

C28H33N3O5S — CID 139394257

IUPACbenzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCc1cnc(-c2ccc(OC[C@H]3CCN(C(=O)OCc4ccccc4)C3)cc2)s1
InChIInChI=1S/C28H33N3O5S/c1-28(2,3)36-26(32)30-16-24-15-29-25(37-24)22-9-11-23(12-10-22)34-19-21-13-14-31(17-21)27(33)35-18-20-7-5-4-6-8-20/h4-12,15,21H,13-14,16-19H2,1-3H3,(H,30,32)/t21-/m0/s1
InChIKeyYFCAAAVAZMVKSL-NRFANRHFSA-N
MW523.66 g/mol
LogP5.87
Rot. Bonds8

About benzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate

benzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 139394257) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is benzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID139394257
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Namebenzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCc1cnc(-c2ccc(OC[C@H]3CCN(C(=O)OCc4ccccc4)C3)cc2)s1
InChIInChI=1S/C28H33N3O5S/c1-28(2,3)36-26(32)30-16-24-15-29-25(37-24)22-9-11-23(12-10-22)34-19-21-13-14-31(17-21)27(33)35-18-20-7-5-4-6-8-20/h4-12,15,21H,13-14,16-19H2,1-3H3,(H,30,32)/t21-/m0/s1
InChIKeyYFCAAAVAZMVKSL-NRFANRHFSA-N
XLogP5.87
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 153444626
tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate
CID 126719862
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
benzyl 3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 156595322
tert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate
CID 126540083
1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 67349040
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate (CID 139394257) is benzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NCc1cnc(-c2ccc(OC[C@H]3CCN(C(=O)OCc4ccccc4)C3)cc2)s1.
What is the InChIKey of benzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YFCAAAVAZMVKSL-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-28(2,3)36-26(32)30-16-24-15-29-25(37-24)22-9-11-23(12-10-22)34-19-21-13-14-31(17-21)27(33)35-18-20-7-5-4-6-8-20/h4-12,15,21H,13-14,16-19H2,1-3H3,(H,30,32)/t21-/m0/s1.
What are the key properties of benzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate?
benzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 523.66 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139394257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).