[(2S)-5-oxopyrrolidin-2-yl]methyl N-[(6-bromo-2-methoxy-3-pyridinyl)methyl]carbamate

C13H16BrN3O4 — CID 171489847

IUPAC[(2S)-5-oxopyrrolidin-2-yl]methyl N-[(6-bromo-2-methoxy-3-pyridinyl)methyl]carbamate
SMILESCOc1nc(Br)ccc1CNC(=O)OC[C@@H]1CCC(=O)N1
InChIInChI=1S/C13H16BrN3O4/c1-20-12-8(2-4-10(14)17-12)6-15-13(19)21-7-9-3-5-11(18)16-9/h2,4,9H,3,5-7H2,1H3,(H,15,19)(H,16,18)/t9-/m0/s1
InChIKeyAQADKEMQJGSUMW-VIFPVBQESA-N
MW358.19 g/mol
LogP1.36
Rot. Bonds5

About [(2S)-5-oxopyrrolidin-2-yl]methyl N-[(6-bromo-2-methoxy-3-pyridinyl)methyl]carbamate

[(2S)-5-oxopyrrolidin-2-yl]methyl N-[(6-bromo-2-methoxy-3-pyridinyl)methyl]carbamate (PubChem CID 171489847) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is [(2S)-5-oxopyrrolidin-2-yl]methyl N-[(6-bromo-2-methoxy-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Name[(2S)-5-oxopyrrolidin-2-yl]methyl N-[(6-bromo-2-methoxy-3-pyridinyl)methyl]carbamate
PubChem CID171489847
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name[(2S)-5-oxopyrrolidin-2-yl]methyl N-[(6-bromo-2-methoxy-3-pyridinyl)methyl]carbamate
SMILESCOc1nc(Br)ccc1CNC(=O)OC[C@@H]1CCC(=O)N1
InChIInChI=1S/C13H16BrN3O4/c1-20-12-8(2-4-10(14)17-12)6-15-13(19)21-7-9-3-5-11(18)16-9/h2,4,9H,3,5-7H2,1H3,(H,15,19)(H,16,18)/t9-/m0/s1
InChIKeyAQADKEMQJGSUMW-VIFPVBQESA-N
XLogP1.36
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-5-oxopyrrolidin-2-yl]methyl N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]carbamate
CID 171490138
(5-bromo-3-methoxypyrazin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 139415855
(5R)-5-[[[6-[3-[2-bromo-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206612
methyl 2-(6-bromo-2-methoxy-3-pyridinyl)acetate
CID 133098116
(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206736
[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate
CID 156822332
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206915
(5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate
CID 71982580
tert-butyl [(2S)-5-oxopyrrolidin-2-yl]methyl carbonate
CID 11148606
[6-[2-chloro-3-[2-chloro-3-[2-chloro-3-(hydroxymethyl)-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate
CID 166693200
(5S)-5-[[(2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]methyl]pyrrolidin-2-one
CID 171490211
[(1R)-1-[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]ethyl] N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 153278525

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-oxopyrrolidin-2-yl]methyl N-[(6-bromo-2-methoxy-3-pyridinyl)methyl]carbamate?
The IUPAC name of [(2S)-5-oxopyrrolidin-2-yl]methyl N-[(6-bromo-2-methoxy-3-pyridinyl)methyl]carbamate (CID 171489847) is [(2S)-5-oxopyrrolidin-2-yl]methyl N-[(6-bromo-2-methoxy-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for [(2S)-5-oxopyrrolidin-2-yl]methyl N-[(6-bromo-2-methoxy-3-pyridinyl)methyl]carbamate?
The canonical SMILES for [(2S)-5-oxopyrrolidin-2-yl]methyl N-[(6-bromo-2-methoxy-3-pyridinyl)methyl]carbamate is COc1nc(Br)ccc1CNC(=O)OC[C@@H]1CCC(=O)N1.
What is the InChIKey of [(2S)-5-oxopyrrolidin-2-yl]methyl N-[(6-bromo-2-methoxy-3-pyridinyl)methyl]carbamate?
The InChIKey is AQADKEMQJGSUMW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16BrN3O4/c1-20-12-8(2-4-10(14)17-12)6-15-13(19)21-7-9-3-5-11(18)16-9/h2,4,9H,3,5-7H2,1H3,(H,15,19)(H,16,18)/t9-/m0/s1.
What are the key properties of [(2S)-5-oxopyrrolidin-2-yl]methyl N-[(6-bromo-2-methoxy-3-pyridinyl)methyl]carbamate?
[(2S)-5-oxopyrrolidin-2-yl]methyl N-[(6-bromo-2-methoxy-3-pyridinyl)methyl]carbamate has a molecular weight of 358.19 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-oxopyrrolidin-2-yl]methyl N-[(6-bromo-2-methoxy-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 171489847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).