tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C31H37ClN4O4 — CID 118003446

IUPACtert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCCN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H37ClN4O4/c1-5-35(20-22-7-6-16-33-18-22)29(38)23-10-8-21(9-11-23)17-25-13-14-26(36(25)30(39)40-31(2,3)4)28(37)24-12-15-27(32)34-19-24/h6-12,15-16,18-19,25-26,28,37H,5,13-14,17,20H2,1-4H3/t25-,26+,28+/m0/s1
InChIKeyNKGDBFKCJCXYAV-ZRRKCSAHSA-N
MW565.11 g/mol
LogP5.84
Rot. Bonds8

About tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 118003446) has the molecular formula C31H37ClN4O4 and a molecular weight of 565.11 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID118003446
Molecular FormulaC31H37ClN4O4
Molecular Weight565.11 g/mol
Exact Mass564.25
IUPAC Nametert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCCN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H37ClN4O4/c1-5-35(20-22-7-6-16-33-18-22)29(38)23-10-8-21(9-11-23)17-25-13-14-26(36(25)30(39)40-31(2,3)4)28(37)24-12-15-27(32)34-19-24/h6-12,15-16,18-19,25-26,28,37H,5,13-14,17,20H2,1-4H3/t25-,26+,28+/m0/s1
InChIKeyNKGDBFKCJCXYAV-ZRRKCSAHSA-N
XLogP5.84
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.11
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 118003446) is tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is CCN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is NKGDBFKCJCXYAV-ZRRKCSAHSA-N. The full InChI is InChI=1S/C31H37ClN4O4/c1-5-35(20-22-7-6-16-33-18-22)29(38)23-10-8-21(9-11-23)17-25-13-14-26(36(25)30(39)40-31(2,3)4)28(37)24-12-15-27(32)34-19-24/h6-12,15-16,18-19,25-26,28,37H,5,13-14,17,20H2,1-4H3/t25-,26+,28+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 565.11 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118003446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).