tert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate

C16H31N3O2 — CID 84815847

IUPACtert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CN)N2CCCC2)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-10-6-13(7-11-19)14(12-17)18-8-4-5-9-18/h13-14H,4-12,17H2,1-3H3
InChIKeyMDNXBFSVHVJSAD-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.06
Rot. Bonds3

About tert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate

tert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate (PubChem CID 84815847) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate
PubChem CID84815847
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nametert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CN)N2CCCC2)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-10-6-13(7-11-19)14(12-17)18-8-4-5-9-18/h13-14H,4-12,17H2,1-3H3
InChIKeyMDNXBFSVHVJSAD-UHFFFAOYSA-N
XLogP2.06
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 22899309
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CID 170993452
tert-butyl 4-(1-methoxyethyl)piperidine-1-carboxylate;propane
CID 155573661
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
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CID 129406783

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate (CID 84815847) is tert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(CN)N2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate?
The InChIKey is MDNXBFSVHVJSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-10-6-13(7-11-19)14(12-17)18-8-4-5-9-18/h13-14H,4-12,17H2,1-3H3.
What are the key properties of tert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate?
tert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate is sourced from PubChem (CID 84815847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).