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

C27H33NO7 — CID 15469081

IUPACethyl (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)OCC
InChIInChI=1S/C27H33NO7/c1-3-33-26(30)23-20(16-32-15-18-11-7-5-8-12-18)22(23)24(29)25-28(27(31)34-4-2)21(17-35-25)19-13-9-6-10-14-19/h5-14,20-25,29H,3-4,15-17H2,1-2H3/t20-,21+,22+,23+,24-,25-/m1/s1
InChIKeyGKOUTDAAPVRLMA-QPKNRHBWSA-N
MW483.56 g/mol
LogP3.55
Rot. Bonds10

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

ethyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 15469081) has the molecular formula C27H33NO7 and a molecular weight of 483.56 g/mol. Its IUPAC name is ethyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID15469081
Molecular FormulaC27H33NO7
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Nameethyl (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)OCC
InChIInChI=1S/C27H33NO7/c1-3-33-26(30)23-20(16-32-15-18-11-7-5-8-12-18)22(23)24(29)25-28(27(31)34-4-2)21(17-35-25)19-13-9-6-10-14-19/h5-14,20-25,29H,3-4,15-17H2,1-2H3/t20-,21+,22+,23+,24-,25-/m1/s1
InChIKeyGKOUTDAAPVRLMA-QPKNRHBWSA-N
XLogP3.55
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,6S,9R,10S)-3,10-dihydroxy-2,9-dimethyl-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-6-phenylmethoxydodec-11-ene-1,8-dione
CID 59051921
(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102386100
(4R)-3-benzyl-4-[(Z,1R,2R)-1-hydroxy-2-phenylmethoxyhexadec-3-enyl]-1,3-oxazolidin-2-one
CID 134845582
methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate
CID 135019659
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
CID 90662603
1-Benzyl 5-methyl 2-(1-hydroxyethyl)-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)pentanedioate
CID 373024
1-Benzyl 5-methyl 2-(1-hydroxyethyl)-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)pentanedioate
CID 373028
(2RS)-2-[(4S,5S)-3-benzyloxycarbonyl-4-cyclohexylmethyl-2,2-dimethyl-1,3-oxazolidin-5-yl]methyl-3-methylbutanoic acid
CID 14158038
2,2-Dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid
CID 15895455
(1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid
CID 18609491
(2R)-2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid
CID 18611825

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of ethyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate (CID 15469081) is ethyl (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 ethyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for ethyl (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)OCC.
What is the InChIKey of ethyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GKOUTDAAPVRLMA-QPKNRHBWSA-N. The full InChI is InChI=1S/C27H33NO7/c1-3-33-26(30)23-20(16-32-15-18-11-7-5-8-12-18)22(23)24(29)25-28(27(31)34-4-2)21(17-35-25)19-13-9-6-10-14-19/h5-14,20-25,29H,3-4,15-17H2,1-2H3/t20-,21+,22+,23+,24-,25-/m1/s1.
What are the key properties of ethyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
ethyl (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 483.56 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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 15469081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).