[4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate

C16H23NO3 — CID 174567843

IUPAC[4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(OC[C@H]2CCNC2)cc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)15(18)20-14-6-4-13(5-7-14)19-11-12-8-9-17-10-12/h4-7,12,17H,8-11H2,1-3H3/t12-/m0/s1
InChIKeyGQWBZCHBFQTSOP-LBPRGKRZSA-N
MW277.36 g/mol
LogP2.63
Rot. Bonds4

About [4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate

[4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate (PubChem CID 174567843) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate
PubChem CID174567843
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(OC[C@H]2CCNC2)cc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)15(18)20-14-6-4-13(5-7-14)19-11-12-8-9-17-10-12/h4-7,12,17H,8-11H2,1-3H3/t12-/m0/s1
InChIKeyGQWBZCHBFQTSOP-LBPRGKRZSA-N
XLogP2.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(piperidin-4-ylmethoxy)phenyl] 2,2-dimethylpropanoate
CID 175326485
N-[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenyl]acetamide
CID 86321304
(3R)-3-[(4-ethoxyphenoxy)methyl]pyrrolidine
CID 86321325
3-[(4-ethoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830321
2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone
CID 170861087
3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine
CID 62371607
3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 53409611
(3R)-3-(phenoxymethyl)pyrrolidine
CID 26192487
(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 58737388
(3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine
CID 86321220
3-[[4-(2-methoxyethyl)phenoxy]methyl]pyrrolidine
CID 55064658
dimethyl 5-[[(3S)-pyrrolidin-3-yl]methoxy]benzene-1,3-dicarboxylate
CID 165437442

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate (CID 174567843) is [4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(OC[C@H]2CCNC2)cc1.
What is the InChIKey of [4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate?
The InChIKey is GQWBZCHBFQTSOP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)15(18)20-14-6-4-13(5-7-14)19-11-12-8-9-17-10-12/h4-7,12,17H,8-11H2,1-3H3/t12-/m0/s1.
What are the key properties of [4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate?
[4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate has a molecular weight of 277.36 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174567843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).