tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate

C16H23NO3 — CID 57368635

IUPACtert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(CO)c2)C1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-8-7-14(10-17)13-6-4-5-12(9-13)11-18/h4-6,9,14,18H,7-8,10-11H2,1-3H3
InChIKeyHSRWXNFDHBFNLE-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 57368635) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID57368635
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(CO)c2)C1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-8-7-14(10-17)13-6-4-5-12(9-13)11-18/h4-6,9,14,18H,7-8,10-11H2,1-3H3
InChIKeyHSRWXNFDHBFNLE-UHFFFAOYSA-N
XLogP2.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166496992
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166114390
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl (2R)-2-[[3-(hydroxymethyl)phenyl]methyl]morpholine-4-carboxylate
CID 67073062
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine
CID 167595754
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
CID 158730195
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate (CID 57368635) is tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(CO)c2)C1.
What is the InChIKey of tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is HSRWXNFDHBFNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-8-7-14(10-17)13-6-4-5-12(9-13)11-18/h4-6,9,14,18H,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57368635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).