tert-butyl 2-butoxypyrrolidine-1-carboxylate

C13H25NO3 — CID 90863874

IUPACtert-butyl 2-butoxypyrrolidine-1-carboxylate
SMILESCCCCOC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-5-6-10-16-11-8-7-9-14(11)12(15)17-13(2,3)4/h11H,5-10H2,1-4H3
InChIKeyNVOAXMXHIBPEDU-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl 2-butoxypyrrolidine-1-carboxylate

tert-butyl 2-butoxypyrrolidine-1-carboxylate (PubChem CID 90863874) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl 2-butoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-butoxypyrrolidine-1-carboxylate
PubChem CID90863874
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl 2-butoxypyrrolidine-1-carboxylate
SMILESCCCCOC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-5-6-10-16-11-8-7-9-14(11)12(15)17-13(2,3)4/h11H,5-10H2,1-4H3
InChIKeyNVOAXMXHIBPEDU-UHFFFAOYSA-N
XLogP3.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-ethoxypyrrolidine-1-carboxylate
CID 11171930
tert-butyl (2R)-2-prop-2-enoxypyrrolidine-1-carboxylate
CID 59825158
tert-butyl 2-ethoxyazocane-1-carboxylate
CID 101126041
tert-butyl 2-[(Z)-4-methoxyoct-2-enoxy]pyrrolidine-1-carboxylate
CID 25098951
tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;methanol
CID 66592390
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
tert-butyl (2S)-2-tributylstannylpyrrolidine-1-carboxylate
CID 10972577
1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate
CID 118266692
tert-butyl 2-methoxypiperidine-1-carboxylate
CID 11424460
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139708144
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-butoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-butoxypyrrolidine-1-carboxylate (CID 90863874) is tert-butyl 2-butoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-butoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-butoxypyrrolidine-1-carboxylate is CCCCOC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-butoxypyrrolidine-1-carboxylate?
The InChIKey is NVOAXMXHIBPEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-6-10-16-11-8-7-9-14(11)12(15)17-13(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 2-butoxypyrrolidine-1-carboxylate?
tert-butyl 2-butoxypyrrolidine-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-butoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90863874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).