tert-butyl (2S)-2-(piperidin-4-ylmethylcarbamoyl)pyrrolidine-1-carboxylate

C16H29N3O3 — CID 69214849

IUPACtert-butyl (2S)-2-(piperidin-4-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC1CCNCC1
InChIInChI=1S/C16H29N3O3/c1-16(2,3)22-15(21)19-10-4-5-13(19)14(20)18-11-12-6-8-17-9-7-12/h12-13,17H,4-11H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyWPAAWXSHXNCRAA-ZDUSSCGKSA-N
MW311.43 g/mol
LogP1.50
Rot. Bonds3

About tert-butyl (2S)-2-(piperidin-4-ylmethylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(piperidin-4-ylmethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 69214849) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-(piperidin-4-ylmethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(piperidin-4-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID69214849
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Nametert-butyl (2S)-2-(piperidin-4-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC1CCNCC1
InChIInChI=1S/C16H29N3O3/c1-16(2,3)22-15(21)19-10-4-5-13(19)14(20)18-11-12-6-8-17-9-7-12/h12-13,17H,4-11H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyWPAAWXSHXNCRAA-ZDUSSCGKSA-N
XLogP1.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(piperidin-4-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(piperidin-4-ylmethylcarbamoyl)pyrrolidine-1-carboxylate (CID 69214849) is tert-butyl (2S)-2-(piperidin-4-ylmethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(piperidin-4-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(piperidin-4-ylmethylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC1CCNCC1.
What is the InChIKey of tert-butyl (2S)-2-(piperidin-4-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is WPAAWXSHXNCRAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-16(2,3)22-15(21)19-10-4-5-13(19)14(20)18-11-12-6-8-17-9-7-12/h12-13,17H,4-11H2,1-3H3,(H,18,20)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(piperidin-4-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(piperidin-4-ylmethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(piperidin-4-ylmethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69214849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).