tert-butyl 2-(piperidin-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate

C16H29N3O3 — CID 71757097

IUPACtert-butyl 2-(piperidin-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCC1CCCNC1
InChIInChI=1S/C16H29N3O3/c1-16(2,3)22-15(21)19-9-5-7-13(19)14(20)18-11-12-6-4-8-17-10-12/h12-13,17H,4-11H2,1-3H3,(H,18,20)
InChIKeyGUSGLHDTRSXMKE-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.50
Rot. Bonds3

About tert-butyl 2-(piperidin-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl 2-(piperidin-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 71757097) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is tert-butyl 2-(piperidin-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(piperidin-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID71757097
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Nametert-butyl 2-(piperidin-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCC1CCCNC1
InChIInChI=1S/C16H29N3O3/c1-16(2,3)22-15(21)19-9-5-7-13(19)14(20)18-11-12-6-4-8-17-10-12/h12-13,17H,4-11H2,1-3H3,(H,18,20)
InChIKeyGUSGLHDTRSXMKE-UHFFFAOYSA-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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Related Compounds

tert-butyl (S)-2-carbamoylpyrrolidine-1-carboxylate
CID 7019053
tert-Butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 51358357
tert-butyl (2S)-2-[(cyanomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11514361
{1-[1-(2-Carbamoyl-pyrrolidine-1-carbonyl)-3-methyl-butylcarbamoyl]-2-methyl-propyl}-carbamic acid tert-butyl ester
CID 653132
2-[1-(1-Carbamoyl-ethylcarbamoyl)-2-methyl-propylcarbamoyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 655333
3-tert-Butyloxycarbonylamino-2-piperidone
CID 124787
D-1-N-Boc-prolinamide
CID 2756826
{1-[1-(2-Carbamoyl-pyrrolidine-1-carbonyl)-2-methyl-butylcarbamoyl]-2-methyl-butyl}-carbamic acid tert-butyl ester
CID 651588
2-[1-(Carbamoylmethyl-carbamoyl)-3-methyl-butylcarbamoyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 656029
tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(hydroxycarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 44429245
(2S)-1-[2-[[(3R)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carboxamide
CID 57341276
(2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide
CID 57341460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(piperidin-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(piperidin-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate (CID 71757097) is tert-butyl 2-(piperidin-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(piperidin-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(piperidin-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NCC1CCCNC1.
What is the InChIKey of tert-butyl 2-(piperidin-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is GUSGLHDTRSXMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-16(2,3)22-15(21)19-9-5-7-13(19)14(20)18-11-12-6-4-8-17-10-12/h12-13,17H,4-11H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 2-(piperidin-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(piperidin-3-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 2-(piperidin-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71757097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).