tert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate

C17H29N5O3 — CID 168655844

IUPACtert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCN2CC(CN=[N+]=[N-])CC2=O)CC1
InChIInChI=1S/C17H29N5O3/c1-17(2,3)25-16(24)21-7-4-13(5-8-21)6-9-22-12-14(10-15(22)23)11-19-20-18/h13-14H,4-12H2,1-3H3
InChIKeyYIWZECJZQXSHTR-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 168655844) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID168655844
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Nametert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCN2CC(CN=[N+]=[N-])CC2=O)CC1
InChIInChI=1S/C17H29N5O3/c1-17(2,3)25-16(24)21-7-4-13(5-8-21)6-9-22-12-14(10-15(22)23)11-19-20-18/h13-14H,4-12H2,1-3H3
InChIKeyYIWZECJZQXSHTR-UHFFFAOYSA-N
XLogP3.18
TPSA98.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-[2-(1-ethylpiperidin-4-yl)ethyl]pyrrolidin-2-one
CID 168656073
tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
CID 168655818
tert-butyl 3-[2-(4-amino-2-oxopyrrolidin-1-yl)ethyl]azetidine-1-carboxylate
CID 168699063
tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate
CID 168686816
tert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 168675080
4-(azidomethyl)-1-(3-methoxypropyl)pyrrolidin-2-one
CID 168656366
tert-butyl 4-[2-(5-methyl-2-oxoimidazolidin-1-yl)ethyl]piperidine-1-carboxylate
CID 67714075
methyl 1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692906
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 168686819
tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate
CID 123457284
tert-butyl (3R,4R)-3-azido-4-(methoxymethoxy)piperidine-1-carboxylate
CID 118329695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate (CID 168655844) is tert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCN2CC(CN=[N+]=[N-])CC2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is YIWZECJZQXSHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-17(2,3)25-16(24)21-7-4-13(5-8-21)6-9-22-12-14(10-15(22)23)11-19-20-18/h13-14H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 168655844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).