ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate

C24H41NO8 — CID 142059057

IUPACditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
SMILESC/C=C\[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1C(O)C(OCC)C(=O)OCC
InChIInChI=1S/C24H41NO8/c1-10-13-15-14-16(20(27)32-23(4,5)6)25(22(29)33-24(7,8)9)17(15)18(26)19(30-11-2)21(28)31-12-3/h10,13,15-19,26H,11-12,14H2,1-9H3/b13-10-/t15-,16-,17-,18?,19?/m1/s1
InChIKeyGPCMVVXDVAATEC-OKUILBFUSA-N
MW471.59 g/mol
LogP3.23
Rot. Bonds8

About ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate

ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 142059057) has the molecular formula C24H41NO8 and a molecular weight of 471.59 g/mol. Its IUPAC name is ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
PubChem CID142059057
Molecular FormulaC24H41NO8
Molecular Weight471.59 g/mol
Exact Mass471.28
IUPAC Nameditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
SMILESC/C=C\[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1C(O)C(OCC)C(=O)OCC
InChIInChI=1S/C24H41NO8/c1-10-13-15-14-16(20(27)32-23(4,5)6)25(22(29)33-24(7,8)9)17(15)18(26)19(30-11-2)21(28)31-12-3/h10,13,15-19,26H,11-12,14H2,1-9H3/b13-10-/t15-,16-,17-,18?,19?/m1/s1
InChIKeyGPCMVVXDVAATEC-OKUILBFUSA-N
XLogP3.23
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2R,4S,5R)-5-[(1S)-1-acetamido-2-oxoethyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059031
ditert-butyl (2R,4S,5R)-5-[(1R)-1-acetamido-2-oxoethyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059147
ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 57172565
ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90850924
ditert-butyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methyl-2-prop-2-enoxypent-4-enyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90847704
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate
CID 59745550
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate (CID 142059057) is ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate is C/C=C\[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1C(O)C(OCC)C(=O)OCC.
What is the InChIKey of ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is GPCMVVXDVAATEC-OKUILBFUSA-N. The full InChI is InChI=1S/C24H41NO8/c1-10-13-15-14-16(20(27)32-23(4,5)6)25(22(29)33-24(7,8)9)17(15)18(26)19(30-11-2)21(28)31-12-3/h10,13,15-19,26H,11-12,14H2,1-9H3/b13-10-/t15-,16-,17-,18?,19?/m1/s1.
What are the key properties of ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 471.59 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 142059057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).