tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate

C16H31N3O2 — CID 107246528

IUPACtert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNCC2CCCN2)C1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-9-5-6-13(12-19)10-17-11-14-7-4-8-18-14/h13-14,17-18H,4-12H2,1-3H3
InChIKeyQWWPOKZTEYVFHE-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.98
Rot. Bonds4

About tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate

tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate (PubChem CID 107246528) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate
PubChem CID107246528
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nametert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNCC2CCCN2)C1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-9-5-6-13(12-19)10-17-11-14-7-4-8-18-14/h13-14,17-18H,4-12H2,1-3H3
InChIKeyQWWPOKZTEYVFHE-UHFFFAOYSA-N
XLogP1.98
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl 3-[[(2-hydroxy-3-methylbutyl)amino]methyl]piperidine-1-carboxylate
CID 111434433
tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103881772
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl 3-[(2,2,3,3-tetrafluoropropylamino)methyl]piperidine-1-carboxylate
CID 103529632
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 51710070
tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 103759699
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate
CID 80547209
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate
CID 103759161

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate (CID 107246528) is tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNCC2CCCN2)C1.
What is the InChIKey of tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is QWWPOKZTEYVFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-9-5-6-13(12-19)10-17-11-14-7-4-8-18-14/h13-14,17-18H,4-12H2,1-3H3.
What are the key properties of tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 107246528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).