[(2R,3S,4S)-2-[(4-cyclopropylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate

C21H29NO5 — CID 176952762

IUPAC[(2R,3S,4S)-2-[(4-cyclopropylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(=O)OC(C)(C)C)CN[C@@H]1Cc1ccc(C2CC2)cc1
InChIInChI=1S/C21H29NO5/c1-13(23)25-19-17(11-14-5-7-15(8-6-14)16-9-10-16)22-12-18(19)26-20(24)27-21(2,3)4/h5-8,16-19,22H,9-12H2,1-4H3/t17-,18+,19+/m1/s1
InChIKeyBGPWWOPXQVHOPL-QYZOEREBSA-N
MW375.47 g/mol
LogP3.33
Rot. Bonds5

About [(2R,3S,4S)-2-[(4-cyclopropylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate

[(2R,3S,4S)-2-[(4-cyclopropylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate (PubChem CID 176952762) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [(2R,3S,4S)-2-[(4-cyclopropylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-2-[(4-cyclopropylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate
PubChem CID176952762
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name[(2R,3S,4S)-2-[(4-cyclopropylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(=O)OC(C)(C)C)CN[C@@H]1Cc1ccc(C2CC2)cc1
InChIInChI=1S/C21H29NO5/c1-13(23)25-19-17(11-14-5-7-15(8-6-14)16-9-10-16)22-12-18(19)26-20(24)27-21(2,3)4/h5-8,16-19,22H,9-12H2,1-4H3/t17-,18+,19+/m1/s1
InChIKeyBGPWWOPXQVHOPL-QYZOEREBSA-N
XLogP3.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-2-[(4-cyclopropylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S,4S)-2-[(4-cyclopropylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate (CID 176952762) is [(2R,3S,4S)-2-[(4-cyclopropylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S)-2-[(4-cyclopropylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S)-2-[(4-cyclopropylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(=O)OC(C)(C)C)CN[C@@H]1Cc1ccc(C2CC2)cc1.
What is the InChIKey of [(2R,3S,4S)-2-[(4-cyclopropylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate?
The InChIKey is BGPWWOPXQVHOPL-QYZOEREBSA-N. The full InChI is InChI=1S/C21H29NO5/c1-13(23)25-19-17(11-14-5-7-15(8-6-14)16-9-10-16)22-12-18(19)26-20(24)27-21(2,3)4/h5-8,16-19,22H,9-12H2,1-4H3/t17-,18+,19+/m1/s1.
What are the key properties of [(2R,3S,4S)-2-[(4-cyclopropylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate?
[(2R,3S,4S)-2-[(4-cyclopropylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate has a molecular weight of 375.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-2-[(4-cyclopropylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 176952762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).