methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate

C15H21NO3 — CID 26192753

IUPACmethyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cccc(C(C)C)c2)CN1
InChIInChI=1S/C15H21NO3/c1-10(2)11-5-4-6-12(7-11)19-13-8-14(16-9-13)15(17)18-3/h4-7,10,13-14,16H,8-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyJOXKDJLIALXZOZ-KBPBESRZSA-N
MW263.34 g/mol
LogP2.09
Rot. Bonds4

About methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate (PubChem CID 26192753) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate
PubChem CID26192753
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cccc(C(C)C)c2)CN1
InChIInChI=1S/C15H21NO3/c1-10(2)11-5-4-6-12(7-11)19-13-8-14(16-9-13)15(17)18-3/h4-7,10,13-14,16H,8-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyJOXKDJLIALXZOZ-KBPBESRZSA-N
XLogP2.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
CID 26192738
methyl 4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
CID 53410558
methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
CID 98006385
methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831375
methyl 4-(2-propan-2-ylphenoxy)pyrrolidine-2-carboxylate
CID 53410400
methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride
CID 46735771
methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
CID 98006403
[(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate
CID 142700724
4-methoxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81373074
methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 126969437
methyl 4-pyrimidin-2-yloxypyrrolidine-2-carboxylate
CID 74349816
2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid
CID 163225234

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate (CID 26192753) is methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Oc2cccc(C(C)C)c2)CN1.
What is the InChIKey of methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate?
The InChIKey is JOXKDJLIALXZOZ-KBPBESRZSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)11-5-4-6-12(7-11)19-13-8-14(16-9-13)15(17)18-3/h4-7,10,13-14,16H,8-9H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 26192753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).