(3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate

C16H20NO5- — CID 156593985

IUPAC(3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)[O-])[C@@H](c2ccccc2O)C1
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(21)17-8-11(12(9-17)14(19)20)10-6-4-5-7-13(10)18/h4-7,11-12,18H,8-9H2,1-3H3,(H,19,20)/p-1/t11-,12+/m1/s1
InChIKeyVECUECZTEIEWQB-NEPJUHHUSA-M
MW306.34 g/mol
LogP1.09
Rot. Bonds2

About (3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate

(3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate (PubChem CID 156593985) has the molecular formula C16H20NO5- and a molecular weight of 306.34 g/mol. Its IUPAC name is (3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
PubChem CID156593985
Molecular FormulaC16H20NO5-
Molecular Weight306.34 g/mol
Exact Mass306.13
IUPAC Name(3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)[O-])[C@@H](c2ccccc2O)C1
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(21)17-8-11(12(9-17)14(19)20)10-6-4-5-7-13(10)18/h4-7,11-12,18H,8-9H2,1-3H3,(H,19,20)/p-1/t11-,12+/m1/s1
InChIKeyVECUECZTEIEWQB-NEPJUHHUSA-M
XLogP1.09
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 7145940
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate
CID 7135712
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate
CID 7145997
(3R,4R)-4-(2-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51418510
(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762151
(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate
CID 156593992
(3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 129493649
tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 124704137
tert-butyl (3aR,4R,8bR)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate
CID 71305255
tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 67135442

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate?
The IUPAC name of (3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate (CID 156593985) is (3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for (3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate?
The canonical SMILES for (3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H](C(=O)[O-])[C@@H](c2ccccc2O)C1.
What is the InChIKey of (3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate?
The InChIKey is VECUECZTEIEWQB-NEPJUHHUSA-M. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-15(21)17-8-11(12(9-17)14(19)20)10-6-4-5-7-13(10)18/h4-7,11-12,18H,8-9H2,1-3H3,(H,19,20)/p-1/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate?
(3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate has a molecular weight of 306.34 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 156593985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).