tert-butyl pyrrolidine-3-carboxylate;hydrochloride

C9H18ClNO2 — CID 86346376

IUPACtert-butyl pyrrolidine-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)C1CCNC1.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-9(2,3)12-8(11)7-4-5-10-6-7;/h7,10H,4-6H2,1-3H3;1H
InChIKeyVWUUCHCTXOIYMN-UHFFFAOYSA-N
MW207.70 g/mol
LogP1.36
Rot. Bonds1

About tert-butyl pyrrolidine-3-carboxylate;hydrochloride

tert-butyl pyrrolidine-3-carboxylate;hydrochloride (PubChem CID 86346376) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is tert-butyl pyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl pyrrolidine-3-carboxylate;hydrochloride
PubChem CID86346376
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Nametert-butyl pyrrolidine-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)C1CCNC1.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-9(2,3)12-8(11)7-4-5-10-6-7;/h7,10H,4-6H2,1-3H3;1H
InChIKeyVWUUCHCTXOIYMN-UHFFFAOYSA-N
XLogP1.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-amino-2-methylpropan-2-yl) pyrrolidine-3-carboxylate
CID 66769266
tert-butyl 3-methylpiperidine-4-carboxylate
CID 3356505
methyl pyrrolidine-3-carboxylate
CID 4114360
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (3R,4R)-3-hydroxypiperidine-4-carboxylate
CID 96860128
tert-butyl 4-hydroxypiperidine-3-carboxylate
CID 105453621
2-[(2-methylpropan-2-yl)oxy]ethyl pyrrolidine-3-carboxylate
CID 112588197
tert-butyl (3R,4R)-3-methylpiperidine-4-carboxylate;molecular hydrogen
CID 142290710
tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate
CID 175766153
tert-butyl 1,9-diazaspiro[5.5]undecane-3-carboxylate
CID 71307754
ethyl (3R)-pyrrolidine-3-carboxylate
CID 53488454
tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 138393835

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of tert-butyl pyrrolidine-3-carboxylate;hydrochloride (CID 86346376) is tert-butyl pyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl pyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl pyrrolidine-3-carboxylate;hydrochloride is CC(C)(C)OC(=O)C1CCNC1.Cl.
What is the InChIKey of tert-butyl pyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is VWUUCHCTXOIYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.ClH/c1-9(2,3)12-8(11)7-4-5-10-6-7;/h7,10H,4-6H2,1-3H3;1H.
What are the key properties of tert-butyl pyrrolidine-3-carboxylate;hydrochloride?
tert-butyl pyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 207.70 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 86346376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).