tert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate

C29H37NO7 — CID 102023281

IUPACtert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](COCc2ccccc2)[C@@H]1[C@@H](O)[C@H]1OC[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H37NO7/c1-5-35-27(32)24-21(17-34-16-19-12-8-6-9-13-19)23(24)25(31)26-30(28(33)37-29(2,3)4)22(18-36-26)20-14-10-7-11-15-20/h6-15,21-26,31H,5,16-18H2,1-4H3/t21-,22+,23+,24+,25-,26-/m1/s1
InChIKeyPGVMPVNIAQMITL-OTTFCFHKSA-N
MW511.62 g/mol
LogP4.32
Rot. Bonds9

About tert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate

tert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102023281) has the molecular formula C29H37NO7 and a molecular weight of 511.62 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID102023281
Molecular FormulaC29H37NO7
Molecular Weight511.62 g/mol
Exact Mass511.26
IUPAC Nametert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](COCc2ccccc2)[C@@H]1[C@@H](O)[C@H]1OC[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H37NO7/c1-5-35-27(32)24-21(17-34-16-19-12-8-6-9-13-19)23(24)25(31)26-30(28(33)37-29(2,3)4)22(18-36-26)20-14-10-7-11-15-20/h6-15,21-26,31H,5,16-18H2,1-4H3/t21-,22+,23+,24+,25-,26-/m1/s1
InChIKeyPGVMPVNIAQMITL-OTTFCFHKSA-N
XLogP4.32
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

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(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-3-[(1S,2S)-2-(phenylmethoxymethyl)cyclopropyl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 135017109
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CID 135019659
n-Boc-trans-4-hydroxy-d-proline diphenylmethyl ester
CID 145944246
1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate
CID 90662439
1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate
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1-Benzyl 5-methyl 2-(1-hydroxyethyl)-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)pentanedioate
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2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate (CID 102023281) is tert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)[C@H]1[C@H](COCc2ccccc2)[C@@H]1[C@@H](O)[C@H]1OC[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PGVMPVNIAQMITL-OTTFCFHKSA-N. The full InChI is InChI=1S/C29H37NO7/c1-5-35-27(32)24-21(17-34-16-19-12-8-6-9-13-19)23(24)25(31)26-30(28(33)37-29(2,3)4)22(18-36-26)20-14-10-7-11-15-20/h6-15,21-26,31H,5,16-18H2,1-4H3/t21-,22+,23+,24+,25-,26-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102023281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).