Tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate

C₂₀H₃₁FN₄O₂ — CID 155660529

About Tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate

Tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 155660529) has the molecular formula C₂₀H₃₁FN₄O₂ and a molecular weight of 378.49 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 155660529
• Molecular Formula: C₂₀H₃₁FN₄O₂
• Molecular Weight: 378.49 g/mol
• Exact Mass: 378.24
• IUPAC Name: tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H]1CN(c2ccc3c(n2)CC[C@H](N)C3)C[C@@H]1CF
• InChI: InChI=1S/C20H31FN4O2/c1-20(2,3)27-19(26)24(4)17-12-25(11-14(17)10-21)18-8-5-13-9-15(22)6-7-16(13)23-18/h5,8,14-15,17H,6-7,9-12,22H2,1-4H3/t14-,15-,17+/m0/s1
• InChIKey: QPTWDDSUKGFXIW-YQQAZPJKSA-N
• XLogP: 2.54
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.49
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of Tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 155660529) is tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for Tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for Tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CN(c2ccc3c(n2)CC[C@H](N)C3)C[C@@H]1CF.

What is the InChIKey of Tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is QPTWDDSUKGFXIW-YQQAZPJKSA-N. The full InChI is InChI=1S/C20H31FN4O2/c1-20(2,3)27-19(26)24(4)17-12-25(11-14(17)10-21)18-8-5-13-9-15(22)6-7-16(13)23-18/h5,8,14-15,17H,6-7,9-12,22H2,1-4H3/t14-,15-,17+/m0/s1.

What are the key properties of Tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate?

Tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 378.49 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 155660529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155660529 — identifiers, structure, computed properties (public domain)

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