tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate

C16H27N3O2 — CID 97175470

IUPACtert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate
SMILESC[C@@H](N[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ccc[nH]1
InChIInChI=1S/C16H27N3O2/c1-12(14-8-5-9-17-14)18-13-7-6-10-19(11-13)15(20)21-16(2,3)4/h5,8-9,12-13,17-18H,6-7,10-11H2,1-4H3/t12-,13+/m1/s1
InChIKeyFOQPTYMFWYYHTC-OLZOCXBDSA-N
MW293.41 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate (PubChem CID 97175470) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate
PubChem CID97175470
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate
SMILESC[C@@H](N[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ccc[nH]1
InChIInChI=1S/C16H27N3O2/c1-12(14-8-5-9-17-14)18-13-7-6-10-19(11-13)15(20)21-16(2,3)4/h5,8-9,12-13,17-18H,6-7,10-11H2,1-4H3/t12-,13+/m1/s1
InChIKeyFOQPTYMFWYYHTC-OLZOCXBDSA-N
XLogP3.06
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-[1-(1H-pyrrol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633333
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CID 174899378
tert-butyl (3R)-3-[1-(furan-2-yl)ethylamino]piperidine-1-carboxylate
CID 71633316
tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97175743
tert-butyl 3-[2-[1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
CID 71633705
tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate
CID 114079617
tert-butyl 3-[1-(2-fluoro-6-methoxyphenyl)ethylamino]piperidine-1-carboxylate
CID 113261587
tert-butyl 3-[1-(1H-pyrrol-2-yl)ethoxy]pyrrolidine-1-carboxylate
CID 71633658
tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 97175641
tert-butyl 3-[[4-(2-oxo-1H-pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate
CID 69132512
tert-butyl (3S)-3-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 96563343
tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate
CID 103783574

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate (CID 97175470) is tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate is C[C@@H](N[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ccc[nH]1.
What is the InChIKey of tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate?
The InChIKey is FOQPTYMFWYYHTC-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12(14-8-5-9-17-14)18-13-7-6-10-19(11-13)15(20)21-16(2,3)4/h5,8-9,12-13,17-18H,6-7,10-11H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 97175470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).