1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

C21H31NO5 — CID 135023763

IUPAC1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](COCc2ccccc2)[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO5/c1-6-26-19(23)18-12-17(14-25-13-16-10-8-7-9-11-16)15(2)22(18)20(24)27-21(3,4)5/h7-11,15,17-18H,6,12-14H2,1-5H3/t15-,17-,18+/m1/s1
InChIKeyFUBGXMCHPPBJBC-NXHRZFHOSA-N
MW377.48 g/mol
LogP3.78
Rot. Bonds6

About 1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 135023763) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID135023763
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](COCc2ccccc2)[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO5/c1-6-26-19(23)18-12-17(14-25-13-16-10-8-7-9-11-16)15(2)22(18)20(24)27-21(3,4)5/h7-11,15,17-18H,6,12-14H2,1-5H3/t15-,17-,18+/m1/s1
InChIKeyFUBGXMCHPPBJBC-NXHRZFHOSA-N
XLogP3.78
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
N-(Carbobenzyloxy)-DL-proline
CID 232388
N-Carbobenzoxy-L-proline-1,2-dibromoethyl ester
CID 21125184
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
(R)-1-((Benzyloxy)carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66750957
Benzyl 1-(tert-butoxycarbonyl)prolylalaninate
CID 333844
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21152457

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 135023763) is 1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@H](COCc2ccccc2)[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is FUBGXMCHPPBJBC-NXHRZFHOSA-N. The full InChI is InChI=1S/C21H31NO5/c1-6-26-19(23)18-12-17(14-25-13-16-10-8-7-9-11-16)15(2)22(18)20(24)27-21(3,4)5/h7-11,15,17-18H,6,12-14H2,1-5H3/t15-,17-,18+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 377.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 135023763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).