tert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate

C28H31N3O4 — CID 156839548

IUPACtert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCc1ccc(Oc2cccc(NC(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3c3ccccc3)c2)cn1
InChIInChI=1S/C28H31N3O4/c1-19-13-14-23(16-29-19)34-22-12-8-11-21(15-22)30-26(32)25-18-31(27(33)35-28(2,3)4)17-24(25)20-9-6-5-7-10-20/h5-16,24-25H,17-18H2,1-4H3,(H,30,32)/t24-,25+/m0/s1
InChIKeyULCRQFSKHOJYEJ-LOSJGSFVSA-N
MW473.57 g/mol
LogP5.77
Rot. Bonds5

About tert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 156839548) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID156839548
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Nametert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCc1ccc(Oc2cccc(NC(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3c3ccccc3)c2)cn1
InChIInChI=1S/C28H31N3O4/c1-19-13-14-23(16-29-19)34-22-12-8-11-21(15-22)30-26(32)25-18-31(27(33)35-28(2,3)4)17-24(25)20-9-6-5-7-10-20/h5-16,24-25H,17-18H2,1-4H3,(H,30,32)/t24-,25+/m0/s1
InChIKeyULCRQFSKHOJYEJ-LOSJGSFVSA-N
XLogP5.77
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

2-(4-propan-2-ylphenyl)-N-[(1R)-1-(5-propoxy-2-pyridinyl)ethyl]acetamide
CID 24765020
4-(4-acetamidophenyl)-2-methyl-N-[3-(trifluoromethoxy)phenyl]-3H-furo[2,3-b]pyridine-2-carboxamide
CID 49786305
N-[(1R)-1-(5-phenylmethoxy-2-pyridinyl)ethyl]-2-(4-propan-2-ylphenyl)acetamide
CID 53318391
2-(4-cyclopropylphenyl)-N-[(1R)-1-(5-phenylmethoxy-2-pyridinyl)ethyl]acetamide
CID 53319030
N-[(1R)-1-(5-methoxy-2-pyridinyl)ethyl]-2-(4-phenoxyphenyl)acetamide
CID 53321009
2-(4-cyclopropylphenyl)-N-[(1R)-1-(5-propoxy-2-pyridinyl)ethyl]acetamide
CID 53321011
2-[4-[(3R)-1-(2-butoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 117710966
2-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 117710969
N-ethyl-2-[4-[(3R)-1-(2-phenoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117711024
N-ethyl-2-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117711042
N-ethyl-2-[4-[(3R)-1-(2-phenylmethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117711045
N-ethyl-2-[4-[(3R)-1-(6-phenoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117711102

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate (CID 156839548) is tert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate is Cc1ccc(Oc2cccc(NC(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3c3ccccc3)c2)cn1.
What is the InChIKey of tert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is ULCRQFSKHOJYEJ-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-19-13-14-23(16-29-19)34-22-12-8-11-21(15-22)30-26(32)25-18-31(27(33)35-28(2,3)4)17-24(25)20-9-6-5-7-10-20/h5-16,24-25H,17-18H2,1-4H3,(H,30,32)/t24-,25+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 5.77, 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-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156839548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).