tert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate

C21H35N3O4 — CID 90789993

IUPACtert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate
SMILESCC=C[C@@H]1C[C@H](C#N)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](NC(C)=O)[C@@](C)(O)CCC
InChIInChI=1S/C21H35N3O4/c1-8-10-15-12-16(13-22)24(19(26)28-20(4,5)6)17(15)18(23-14(3)25)21(7,27)11-9-2/h8,10,15-18,27H,9,11-12H2,1-7H3,(H,23,25)/t15-,16-,17-,18-,21+/m1/s1
InChIKeyZWIOJFAGMAXHKX-PLQGUWCTSA-N
MW393.53 g/mol
LogP3.14
Rot. Bonds6

About tert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate

tert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate (PubChem CID 90789993) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is tert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate
PubChem CID90789993
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Nametert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate
SMILESCC=C[C@@H]1C[C@H](C#N)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](NC(C)=O)[C@@](C)(O)CCC
InChIInChI=1S/C21H35N3O4/c1-8-10-15-12-16(13-22)24(19(26)28-20(4,5)6)17(15)18(23-14(3)25)21(7,27)11-9-2/h8,10,15-18,27H,9,11-12H2,1-7H3,(H,23,25)/t15-,16-,17-,18-,21+/m1/s1
InChIKeyZWIOJFAGMAXHKX-PLQGUWCTSA-N
XLogP3.14
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate
CID 91342963
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
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
tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 159233316
ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90850924
ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059057
(2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid
CID 101179997
N-[(1R,2S)-2-methoxy-2-methyl-1-[(2R,3S)-3-prop-1-enylpyrrolidin-2-yl]pentyl]acetamide
CID 91036341
tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 171072769
1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate
CID 124655941

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate (CID 90789993) is tert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate is CC=C[C@@H]1C[C@H](C#N)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](NC(C)=O)[C@@](C)(O)CCC.
What is the InChIKey of tert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate?
The InChIKey is ZWIOJFAGMAXHKX-PLQGUWCTSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-8-10-15-12-16(13-22)24(19(26)28-20(4,5)6)17(15)18(23-14(3)25)21(7,27)11-9-2/h8,10,15-18,27H,9,11-12H2,1-7H3,(H,23,25)/t15-,16-,17-,18-,21+/m1/s1.
What are the key properties of tert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate?
tert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90789993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).