tert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate

C23H39NO3 — CID 24805996

IUPACtert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate
SMILESCC/C=C/[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1CC[C@H](O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H39NO3/c1-6-7-9-17-12-13-18-10-8-11-19(18)20(17)14-15-21(25)16(2)24-22(26)27-23(3,4)5/h7,9,12-13,16-21,25H,6,8,10-11,14-15H2,1-5H3,(H,24,26)/b9-7+/t16-,17-,18+,19-,20-,21+/m1/s1
InChIKeyKJRSKAOCRHVLMQ-QPKQVZJZSA-N
MW377.57 g/mol
LogP5.23
Rot. Bonds7

About tert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate

tert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate (PubChem CID 24805996) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate
PubChem CID24805996
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Nametert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate
SMILESCC/C=C/[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1CC[C@H](O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H39NO3/c1-6-7-9-17-12-13-18-10-8-11-19(18)20(17)14-15-21(25)16(2)24-22(26)27-23(3,4)5/h7,9,12-13,16-21,25H,6,8,10-11,14-15H2,1-5H3,(H,24,26)/b9-7+/t16-,17-,18+,19-,20-,21+/m1/s1
InChIKeyKJRSKAOCRHVLMQ-QPKQVZJZSA-N
XLogP5.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate (CID 24805996) is tert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate is CC/C=C/[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1CC[C@H](O)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate?
The InChIKey is KJRSKAOCRHVLMQ-QPKQVZJZSA-N. The full InChI is InChI=1S/C23H39NO3/c1-6-7-9-17-12-13-18-10-8-11-19(18)20(17)14-15-21(25)16(2)24-22(26)27-23(3,4)5/h7,9,12-13,16-21,25H,6,8,10-11,14-15H2,1-5H3,(H,24,26)/b9-7+/t16-,17-,18+,19-,20-,21+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate has a molecular weight of 377.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-5-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-3-hydroxypentan-2-yl]carbamate is sourced from PubChem (CID 24805996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).