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

C15H25N3O2 — CID 97175641

IUPACtert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
SMILESC[C@H](c1ccc[nH]1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H25N3O2/c1-12(13-6-5-7-16-13)17-8-10-18(11-9-17)14(19)20-15(2,3)4/h5-7,12,16H,8-11H2,1-4H3/t12-/m1/s1
InChIKeyXWSDULPUIVYOQD-GFCCVEGCSA-N
MW279.38 g/mol
LogP2.63
Rot. Bonds2

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

tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate (PubChem CID 97175641) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
PubChem CID97175641
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Nametert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
SMILESC[C@H](c1ccc[nH]1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H25N3O2/c1-12(13-6-5-7-16-13)17-8-10-18(11-9-17)14(19)20-15(2,3)4/h5-7,12,16H,8-11H2,1-4H3/t12-/m1/s1
InChIKeyXWSDULPUIVYOQD-GFCCVEGCSA-N
XLogP2.63
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 129460354
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid
CID 129460484
tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate
CID 97175827
tert-butyl (3S)-3-[1-(1H-pyrrol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633333
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 97175470
tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
CID 97175994
tert-butyl 3-[1-(1H-pyrrol-2-yl)ethoxy]pyrrolidine-1-carboxylate
CID 71633658
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829
tert-butyl N-[(3R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]pyrrolidin-3-yl]carbamate
CID 97175514
tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97175743
tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
CID 97175587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate (CID 97175641) is tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate is C[C@H](c1ccc[nH]1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is XWSDULPUIVYOQD-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-12(13-6-5-7-16-13)17-8-10-18(11-9-17)14(19)20-15(2,3)4/h5-7,12,16H,8-11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 97175641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).