tert-butyl N-[(1S,2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enyl]cyclopropyl]carbamate

C27H32N2O4 — CID 25053235

About tert-butyl N-[(1S,2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enyl]cyclopropyl]carbamate

tert-butyl N-[(1S,2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enyl]cyclopropyl]carbamate (PubChem CID 25053235) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enyl]cyclopropyl]carbamate
• PubChem CID: 25053235
• Molecular Formula: C27H32N2O4
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.24
• IUPAC Name: tert-butyl N-[(1S,2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enyl]cyclopropyl]carbamate
• SMILES: C=C[C@H](C[C@H]1C[C@@H]1NC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C27H32N2O4/c1-5-18(14-17-15-24(17)29-26(31)33-27(2,3)4)28-25(30)32-16-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h5-13,17-18,23-24H,1,14-16H2,2-4H3,(H,28,30)(H,29,31)/t17-,18+,24-/m0/s1
• InChIKey: HWOTTWDQYUKPCN-RHGYRFJNSA-N
• XLogP: 5.38
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enyl]cyclopropyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enyl]cyclopropyl]carbamate (CID 25053235) is tert-butyl N-[(1S,2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enyl]cyclopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enyl]cyclopropyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enyl]cyclopropyl]carbamate is C=C[C@H](C[C@H]1C[C@@H]1NC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of tert-butyl N-[(1S,2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enyl]cyclopropyl]carbamate?

The InChIKey is HWOTTWDQYUKPCN-RHGYRFJNSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-5-18(14-17-15-24(17)29-26(31)33-27(2,3)4)28-25(30)32-16-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h5-13,17-18,23-24H,1,14-16H2,2-4H3,(H,28,30)(H,29,31)/t17-,18+,24-/m0/s1.

What are the key properties of tert-butyl N-[(1S,2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enyl]cyclopropyl]carbamate?

tert-butyl N-[(1S,2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enyl]cyclopropyl]carbamate has a molecular weight of 448.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enyl]cyclopropyl]carbamate is sourced from PubChem (CID 25053235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).