methyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C18H28BrN3O3 — CID 155070497

IUPACmethyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCC1=C([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)NC(Br)=CC1
InChIInChI=1S/C18H28BrN3O3/c1-5-12-8-9-14(19)20-16(12)13-7-6-10-22(13)17(23)15(11(2)3)21-18(24)25-4/h9,11,13,15,20H,5-8,10H2,1-4H3,(H,21,24)/t13-,15-/m0/s1
InChIKeyIFUBUSPTYKFPHS-ZFWWWQNUSA-N
MW414.34 g/mol
LogP3.25
Rot. Bonds5

About methyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155070497) has the molecular formula C18H28BrN3O3 and a molecular weight of 414.34 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID155070497
Molecular FormulaC18H28BrN3O3
Molecular Weight414.34 g/mol
Exact Mass413.13
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCC1=C([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)NC(Br)=CC1
InChIInChI=1S/C18H28BrN3O3/c1-5-12-8-9-14(19)20-16(12)13-7-6-10-22(13)17(23)15(11(2)3)21-18(24)25-4/h9,11,13,15,20H,5-8,10H2,1-4H3,(H,21,24)/t13-,15-/m0/s1
InChIKeyIFUBUSPTYKFPHS-ZFWWWQNUSA-N
XLogP3.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155070497) is methyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC1=C([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)NC(Br)=CC1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IFUBUSPTYKFPHS-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H28BrN3O3/c1-5-12-8-9-14(19)20-16(12)13-7-6-10-22(13)17(23)15(11(2)3)21-18(24)25-4/h9,11,13,15,20H,5-8,10H2,1-4H3,(H,21,24)/t13-,15-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 414.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-(6-bromo-3-ethyl-1,4-dihydropyridin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155070497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).