tert-butyl 4-[5-[(2R)-3-acetamido-2-acetyloxypropyl]-3-chloro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C22H30ClN3O5 — CID 70652833

IUPACtert-butyl 4-[5-[(2R)-3-acetamido-2-acetyloxypropyl]-3-chloro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)NC[C@@H](Cc1cnc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1)OC(C)=O
InChIInChI=1S/C22H30ClN3O5/c1-14(27)24-13-18(30-15(2)28)10-16-11-19(23)20(25-12-16)17-6-8-26(9-7-17)21(29)31-22(3,4)5/h6,11-12,18H,7-10,13H2,1-5H3,(H,24,27)/t18-/m1/s1
InChIKeySBPOLTQFSUQOSU-GOSISDBHSA-N
MW451.95 g/mol
LogP3.37
Rot. Bonds6

About tert-butyl 4-[5-[(2R)-3-acetamido-2-acetyloxypropyl]-3-chloro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[(2R)-3-acetamido-2-acetyloxypropyl]-3-chloro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 70652833) has the molecular formula C22H30ClN3O5 and a molecular weight of 451.95 g/mol. Its IUPAC name is tert-butyl 4-[5-[(2R)-3-acetamido-2-acetyloxypropyl]-3-chloro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(2R)-3-acetamido-2-acetyloxypropyl]-3-chloro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID70652833
Molecular FormulaC22H30ClN3O5
Molecular Weight451.95 g/mol
Exact Mass451.19
IUPAC Nametert-butyl 4-[5-[(2R)-3-acetamido-2-acetyloxypropyl]-3-chloro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)NC[C@@H](Cc1cnc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1)OC(C)=O
InChIInChI=1S/C22H30ClN3O5/c1-14(27)24-13-18(30-15(2)28)10-16-11-19(23)20(25-12-16)17-6-8-26(9-7-17)21(29)31-22(3,4)5/h6,11-12,18H,7-10,13H2,1-5H3,(H,24,27)/t18-/m1/s1
InChIKeySBPOLTQFSUQOSU-GOSISDBHSA-N
XLogP3.37
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(2R)-3-acetamido-2-acetyloxypropyl]-3-chloro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(2R)-3-acetamido-2-acetyloxypropyl]-3-chloro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 70652833) is tert-butyl 4-[5-[(2R)-3-acetamido-2-acetyloxypropyl]-3-chloro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(2R)-3-acetamido-2-acetyloxypropyl]-3-chloro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(2R)-3-acetamido-2-acetyloxypropyl]-3-chloro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(=O)NC[C@@H](Cc1cnc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1)OC(C)=O.
What is the InChIKey of tert-butyl 4-[5-[(2R)-3-acetamido-2-acetyloxypropyl]-3-chloro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SBPOLTQFSUQOSU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30ClN3O5/c1-14(27)24-13-18(30-15(2)28)10-16-11-19(23)20(25-12-16)17-6-8-26(9-7-17)21(29)31-22(3,4)5/h6,11-12,18H,7-10,13H2,1-5H3,(H,24,27)/t18-/m1/s1.
What are the key properties of tert-butyl 4-[5-[(2R)-3-acetamido-2-acetyloxypropyl]-3-chloro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-[(2R)-3-acetamido-2-acetyloxypropyl]-3-chloro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 451.95 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(2R)-3-acetamido-2-acetyloxypropyl]-3-chloro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 70652833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).