4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid

C30H42ClNO5Si — CID 140734299

IUPAC4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C30H42ClNO5Si/c1-29(2,3)36-28(35)32-24(19-20-9-11-22(12-10-20)27(33)34)17-18-25(32)26(21-13-15-23(31)16-14-21)37-38(7,8)30(4,5)6/h9-16,24-26H,17-19H2,1-8H3,(H,33,34)/t24-,25+,26+/m0/s1
InChIKeyJRSXMXZWMKKFBK-JIMJEQGWSA-N
MW560.21 g/mol
LogP8.11
Rot. Bonds7

About 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid

4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid (PubChem CID 140734299) has the molecular formula C30H42ClNO5Si and a molecular weight of 560.21 g/mol. Its IUPAC name is 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid
PubChem CID140734299
Molecular FormulaC30H42ClNO5Si
Molecular Weight560.21 g/mol
Exact Mass559.25
IUPAC Name4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C30H42ClNO5Si/c1-29(2,3)36-28(35)32-24(19-20-9-11-22(12-10-20)27(33)34)17-18-25(32)26(21-13-15-23(31)16-14-21)37-38(7,8)30(4,5)6/h9-16,24-26H,17-19H2,1-8H3,(H,33,34)/t24-,25+,26+/m0/s1
InChIKeyJRSXMXZWMKKFBK-JIMJEQGWSA-N
XLogP8.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.21
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

lithium;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;4-[[(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydroxide
CID 158897272
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 86670468
tert-butyl (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate
CID 86670472
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 140734320
(2R,5R)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 88536923
(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 67972110
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
CID 66924459
(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid
CID 89049328
CID 161342763
CID 161342763
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate
CID 90206141
tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
CID 159025336
CID 159896945
CID 159896945

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid (CID 140734299) is 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid is CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid?
The InChIKey is JRSXMXZWMKKFBK-JIMJEQGWSA-N. The full InChI is InChI=1S/C30H42ClNO5Si/c1-29(2,3)36-28(35)32-24(19-20-9-11-22(12-10-20)27(33)34)17-18-25(32)26(21-13-15-23(31)16-14-21)37-38(7,8)30(4,5)6/h9-16,24-26H,17-19H2,1-8H3,(H,33,34)/t24-,25+,26+/m0/s1.
What are the key properties of 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid?
4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid has a molecular weight of 560.21 g/mol, XLogP of 8.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 140734299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).