tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate

C33H39N3O5 — CID 156839305

IUPACtert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(N(C(=O)OC(C)(C)C)c3ccccc3)c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C33H39N3O5/c1-32(2,3)40-30(38)35-21-27(23-14-9-7-10-15-23)28(22-35)29(37)34-24-16-13-19-26(20-24)36(25-17-11-8-12-18-25)31(39)41-33(4,5)6/h7-20,27-28H,21-22H2,1-6H3,(H,34,37)/t27-,28+/m0/s1
InChIKeyGJGPZQNZRQLYAG-WUFINQPMSA-N
MW557.69 g/mol
LogP7.35
Rot. Bonds5

About tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 156839305) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID156839305
Molecular FormulaC33H39N3O5
Molecular Weight557.69 g/mol
Exact Mass557.29
IUPAC Nametert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(N(C(=O)OC(C)(C)C)c3ccccc3)c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C33H39N3O5/c1-32(2,3)40-30(38)35-21-27(23-14-9-7-10-15-23)28(22-35)29(37)34-24-16-13-19-26(20-24)36(25-17-11-8-12-18-25)31(39)41-33(4,5)6/h7-20,27-28H,21-22H2,1-6H3,(H,34,37)/t27-,28+/m0/s1
InChIKeyGJGPZQNZRQLYAG-WUFINQPMSA-N
XLogP7.35
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 156839293
tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
CID 162470981
tert-butyl (3R,4S)-3-phenyl-4-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 156839576
tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 156839424
tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 159591355
tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71481971
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
(3R,4S)-4-(3-iodophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 46839584
tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
CID 159288948
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
4-(3-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 53398338

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate (CID 156839305) is tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(N(C(=O)OC(C)(C)C)c3ccccc3)c2)[C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is GJGPZQNZRQLYAG-WUFINQPMSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-32(2,3)40-30(38)35-21-27(23-14-9-7-10-15-23)28(22-35)29(37)34-24-16-13-19-26(20-24)36(25-17-11-8-12-18-25)31(39)41-33(4,5)6/h7-20,27-28H,21-22H2,1-6H3,(H,34,37)/t27-,28+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 557.69 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156839305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).