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

IUPACtert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CN(c2ccc3c(n2)CC[C@H](N)C3)C[C@@H]1CF
InChIInChI=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
InChIKeyQPTWDDSUKGFXIW-YQQAZPJKSA-N
MW378.49 g/mol
LogP2.54
Rot. Bonds3

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 Nametert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID155660529
Molecular FormulaC20H31FN4O2
Molecular Weight378.49 g/mol
Exact Mass378.24
IUPAC Nametert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(fluoromethyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CN(c2ccc3c(n2)CC[C@H](N)C3)C[C@@H]1CF
InChIInChI=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
InChIKeyQPTWDDSUKGFXIW-YQQAZPJKSA-N
XLogP2.54
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).