tert-butyl 4-[3-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate

C16H29N3O3 — CID 77449582

IUPACtert-butyl 4-[3-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCNC(=O)C1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C16H29N3O3/c1-16(2,3)22-15(21)18-9-6-13(7-10-18)19-8-5-12(11-19)14(20)17-4/h12-13H,5-11H2,1-4H3,(H,17,20)
InChIKeyFRNMVLYXFCRTFS-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.45
Rot. Bonds2

About tert-butyl 4-[3-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 77449582) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is tert-butyl 4-[3-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID77449582
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Nametert-butyl 4-[3-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCNC(=O)C1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C16H29N3O3/c1-16(2,3)22-15(21)18-9-6-13(7-10-18)19-8-5-12(11-19)14(20)17-4/h12-13H,5-11H2,1-4H3,(H,17,20)
InChIKeyFRNMVLYXFCRTFS-UHFFFAOYSA-N
XLogP1.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate (CID 77449582) is tert-butyl 4-[3-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate is CNC(=O)C1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[3-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is FRNMVLYXFCRTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-16(2,3)22-15(21)18-9-6-13(7-10-18)19-8-5-12(11-19)14(20)17-4/h12-13H,5-11H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl 4-[3-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 77449582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).