tert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate

C19H27BrN4O3 — CID 66615423

IUPACtert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ccc(Br)cn2)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C19H27BrN4O3/c1-19(2,3)27-18(26)22-14-11-23(16-8-7-13(20)10-21-16)12-15(14)24-9-5-4-6-17(24)25/h7-8,10,14-15H,4-6,9,11-12H2,1-3H3,(H,22,26)/t14-,15-/m0/s1
InChIKeyIHAINQAUKLVUNN-GJZGRUSLSA-N
MW439.35 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate (PubChem CID 66615423) has the molecular formula C19H27BrN4O3 and a molecular weight of 439.35 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate
PubChem CID66615423
Molecular FormulaC19H27BrN4O3
Molecular Weight439.35 g/mol
Exact Mass438.13
IUPAC Nametert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ccc(Br)cn2)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C19H27BrN4O3/c1-19(2,3)27-18(26)22-14-11-23(16-8-7-13(20)10-21-16)12-15(14)24-9-5-4-6-17(24)25/h7-8,10,14-15H,4-6,9,11-12H2,1-3H3,(H,22,26)/t14-,15-/m0/s1
InChIKeyIHAINQAUKLVUNN-GJZGRUSLSA-N
XLogP2.94
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate
CID 172529779
tert-butyl N-[[1-(5-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 71632208
tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-(7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-yl]carbamate
CID 90902245
tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate
CID 66606485
tert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate
CID 175764686
tert-butyl N-[(3S,4R)-4-(2-oxopiperidin-1-yl)-1-[2-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 66605996
tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 156558767
methyl 2-[1-(5-bromo-2-pyridinyl)piperidin-3-yl]-2-methylpropanoate
CID 133444478
tert-butyl N-[(3R,4R)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]oxolan-3-yl]carbamate
CID 71145361
tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 35375714
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate (CID 66615423) is tert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(c2ccc(Br)cn2)C[C@@H]1N1CCCCC1=O.
What is the InChIKey of tert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is IHAINQAUKLVUNN-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H27BrN4O3/c1-19(2,3)27-18(26)22-14-11-23(16-8-7-13(20)10-21-16)12-15(14)24-9-5-4-6-17(24)25/h7-8,10,14-15H,4-6,9,11-12H2,1-3H3,(H,22,26)/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 439.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66615423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).