tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate

C27H45NO3 — CID 143834399

IUPACtert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate
SMILESC/C=C\C=C/CC(/C=C\C(C)CC[C@@H]1CC(C)C(C)(O)N1C(=O)OC(C)(C)C)=C/CC
InChIInChI=1S/C27H45NO3/c1-9-11-12-13-15-23(14-10-2)18-16-21(3)17-19-24-20-22(4)27(8,30)28(24)25(29)31-26(5,6)7/h9,11-14,16,18,21-22,24,30H,10,15,17,19-20H2,1-8H3/b11-9-,13-12-,18-16-,23-14-/t21?,22?,24-,27?/m1/s1
InChIKeyAJSDIUKHQAAUIX-HZCYUJRQSA-N
MW431.66 g/mol
LogP7.17
Rot. Bonds9

About tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate

tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate (PubChem CID 143834399) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate
PubChem CID143834399
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Nametert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate
SMILESC/C=C\C=C/CC(/C=C\C(C)CC[C@@H]1CC(C)C(C)(O)N1C(=O)OC(C)(C)C)=C/CC
InChIInChI=1S/C27H45NO3/c1-9-11-12-13-15-23(14-10-2)18-16-21(3)17-19-24-20-22(4)27(8,30)28(24)25(29)31-26(5,6)7/h9,11-14,16,18,21-22,24,30H,10,15,17,19-20H2,1-8H3/b11-9-,13-12-,18-16-,23-14-/t21?,22?,24-,27?/m1/s1
InChIKeyAJSDIUKHQAAUIX-HZCYUJRQSA-N
XLogP7.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 123210158
tert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate
CID 134969603
Tert-butyl 2-(6-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-1-carboxylate
CID 69817187
tert-butyl (2S)-2-[(Z)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate
CID 129270047
tert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate
CID 129270048
tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate
CID 143834397
tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate
CID 156638919
Tert-butyl 3-hydroxy-3-(4-methylpent-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952148

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate (CID 143834399) is tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate is C/C=C\C=C/CC(/C=C\C(C)CC[C@@H]1CC(C)C(C)(O)N1C(=O)OC(C)(C)C)=C/CC.
What is the InChIKey of tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate?
The InChIKey is AJSDIUKHQAAUIX-HZCYUJRQSA-N. The full InChI is InChI=1S/C27H45NO3/c1-9-11-12-13-15-23(14-10-2)18-16-21(3)17-19-24-20-22(4)27(8,30)28(24)25(29)31-26(5,6)7/h9,11-14,16,18,21-22,24,30H,10,15,17,19-20H2,1-8H3/b11-9-,13-12-,18-16-,23-14-/t21?,22?,24-,27?/m1/s1.
What are the key properties of tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate?
tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate has a molecular weight of 431.66 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143834399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).