tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C19H27BrN4O3 — CID 35375714

IUPACtert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C19H27BrN4O3/c1-19(2,3)27-18(26)24-8-4-5-15(24)17(25)23-11-9-22(10-12-23)16-7-6-14(20)13-21-16/h6-7,13,15H,4-5,8-12H2,1-3H3/t15-/m0/s1
InChIKeyHAQDMQOYKUEQDP-HNNXBMFYSA-N
MW439.35 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 35375714) has the molecular formula C19H27BrN4O3 and a molecular weight of 439.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID35375714
Molecular FormulaC19H27BrN4O3
Molecular Weight439.35 g/mol
Exact Mass438.13
IUPAC Nametert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C19H27BrN4O3/c1-19(2,3)27-18(26)24-8-4-5-15(24)17(25)23-11-9-22(10-12-23)16-7-6-14(20)13-21-16/h6-7,13,15H,4-5,8-12H2,1-3H3/t15-/m0/s1
InChIKeyHAQDMQOYKUEQDP-HNNXBMFYSA-N
XLogP2.89
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 42905399
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone
CID 55930430
tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate
CID 165371160
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585
tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate
CID 59531439
tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 156558767
tert-butyl (2S)-2-[(5-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172833
tert-butyl 2-(6-piperidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541520
tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090767
ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate
CID 46849962
tert-butyl (2R)-2-[4-(dimethylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 143899487

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 35375714) is tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is HAQDMQOYKUEQDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27BrN4O3/c1-19(2,3)27-18(26)24-8-4-5-15(24)17(25)23-11-9-22(10-12-23)16-7-6-14(20)13-21-16/h6-7,13,15H,4-5,8-12H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 439.35 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 35375714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).