propan-2-yl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate

C20H36N2O4 — CID 11257169

IUPACpropan-2-yl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate
SMILESC/C=C\[C@@H]1C[C@H](C(=O)OC(C)C)N[C@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC
InChIInChI=1S/C20H36N2O4/c1-8-10-15-12-16(19(24)26-13(3)4)22-17(15)18(21-14(5)23)20(6,25-7)11-9-2/h8,10,13,15-18,22H,9,11-12H2,1-7H3,(H,21,23)/b10-8-/t15-,16-,17-,18-,20+/m1/s1
InChIKeyXCZDPSSWSWROBD-NQCMTIKDSA-N
MW368.52 g/mol
LogP2.57
Rot. Bonds9

About propan-2-yl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate

propan-2-yl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate (PubChem CID 11257169) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is propan-2-yl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate
PubChem CID11257169
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC Namepropan-2-yl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate
SMILESC/C=C\[C@@H]1C[C@H](C(=O)OC(C)C)N[C@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC
InChIInChI=1S/C20H36N2O4/c1-8-10-15-12-16(19(24)26-13(3)4)22-17(15)18(21-14(5)23)20(6,25-7)11-9-2/h8,10,13,15-18,22H,9,11-12H2,1-7H3,(H,21,23)/b10-8-/t15-,16-,17-,18-,20+/m1/s1
InChIKeyXCZDPSSWSWROBD-NQCMTIKDSA-N
XLogP2.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate?
The IUPAC name of propan-2-yl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate (CID 11257169) is propan-2-yl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for propan-2-yl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate?
The canonical SMILES for propan-2-yl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate is C/C=C\[C@@H]1C[C@H](C(=O)OC(C)C)N[C@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC.
What is the InChIKey of propan-2-yl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate?
The InChIKey is XCZDPSSWSWROBD-NQCMTIKDSA-N. The full InChI is InChI=1S/C20H36N2O4/c1-8-10-15-12-16(19(24)26-13(3)4)22-17(15)18(21-14(5)23)20(6,25-7)11-9-2/h8,10,13,15-18,22H,9,11-12H2,1-7H3,(H,21,23)/b10-8-/t15-,16-,17-,18-,20+/m1/s1.
What are the key properties of propan-2-yl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate?
propan-2-yl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate has a molecular weight of 368.52 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11257169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).