tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate

C16H27N3O2 — CID 129460354

IUPACtert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1[C@H](C)c1ccc[nH]1
InChIInChI=1S/C16H27N3O2/c1-12-11-18(15(20)21-16(3,4)5)9-10-19(12)13(2)14-7-6-8-17-14/h6-8,12-13,17H,9-11H2,1-5H3/t12-,13-/m1/s1
InChIKeyGFZYFKSDJPPTQQ-CHWSQXEVSA-N
MW293.41 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate

tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate (PubChem CID 129460354) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
PubChem CID129460354
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1[C@H](C)c1ccc[nH]1
InChIInChI=1S/C16H27N3O2/c1-12-11-18(15(20)21-16(3,4)5)9-10-19(12)13(2)14-7-6-8-17-14/h6-8,12-13,17H,9-11H2,1-5H3/t12-,13-/m1/s1
InChIKeyGFZYFKSDJPPTQQ-CHWSQXEVSA-N
XLogP3.02
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid
CID 129460484
tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 97175641
tert-butyl (3S)-3-[1-(1H-pyrrol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633333
tert-butyl 3-[1-(1H-pyrrol-2-yl)ethoxy]pyrrolidine-1-carboxylate
CID 71633658
tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 97175470
tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate
CID 97175827
tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97175743
tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate
CID 141289495
tert-butyl (3S)-3-methyl-4-[(1R)-1-pyrazin-2-ylethyl]piperazine-1-carboxylate
CID 98084329
tert-butyl (3R)-3-methyl-4-[(1R)-1-pyrazin-2-ylethyl]piperazine-1-carboxylate
CID 129460598
tert-butyl N-[(3R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]pyrrolidin-3-yl]carbamate
CID 97175514
tert-butyl 3-[2-[1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
CID 71633705

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate (CID 129460354) is tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1[C@H](C)c1ccc[nH]1.
What is the InChIKey of tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is GFZYFKSDJPPTQQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12-11-18(15(20)21-16(3,4)5)9-10-19(12)13(2)14-7-6-8-17-14/h6-8,12-13,17H,9-11H2,1-5H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 129460354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).