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

C16H27N3O2 — CID 97175743

IUPACtert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccc[nH]1
InChIInChI=1S/C16H27N3O2/c1-12(14-6-5-8-17-14)18-10-13-7-9-19(11-13)15(20)21-16(2,3)4/h5-6,8,12-13,17-18H,7,9-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyUYPIHKXCVSGEQQ-STQMWFEESA-N
MW293.41 g/mol
LogP2.92
Rot. Bonds4

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

tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97175743) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID97175743
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccc[nH]1
InChIInChI=1S/C16H27N3O2/c1-12(14-6-5-8-17-14)18-10-13-7-9-19(11-13)15(20)21-16(2,3)4/h5-6,8,12-13,17-18H,7,9-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyUYPIHKXCVSGEQQ-STQMWFEESA-N
XLogP2.92
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate with MolForge

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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 97175747
tert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 71630213
tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 104538101
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-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 71633620
tert-butyl 3-[(pentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104530942
tert-butyl 3-[1-(1H-pyrrol-2-yl)ethoxy]pyrrolidine-1-carboxylate
CID 71633658
tert-butyl 3-[[1-(5-fluoro-2-pyridinyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 104538150
tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 107242462
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate (CID 97175743) is tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate is C[C@H](NC[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccc[nH]1.
What is the InChIKey of tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is UYPIHKXCVSGEQQ-STQMWFEESA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12(14-6-5-8-17-14)18-10-13-7-9-19(11-13)15(20)21-16(2,3)4/h5-6,8,12-13,17-18H,7,9-11H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97175743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).