(1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C20H28F3N3O4 — CID 87252827

IUPAC(1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@H]1N(C(=O)O)C[C@@H]2C[C@@]21C(C)(C)C
InChIInChI=1S/C20H28F3N3O4/c1-11-8-26(15(28)20(21,22)23)18(5-6-18)10-25(11)14(27)13-19(17(2,3)4)7-12(19)9-24(13)16(29)30/h11-13H,5-10H2,1-4H3,(H,29,30)/t11-,12-,13+,19+/m0/s1
InChIKeyOBLUGXQSQWGEOS-GNWWPAOBSA-N
MW431.46 g/mol
LogP2.56
Rot. Bonds1

About (1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 87252827) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is (1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID87252827
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Name(1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@H]1N(C(=O)O)C[C@@H]2C[C@@]21C(C)(C)C
InChIInChI=1S/C20H28F3N3O4/c1-11-8-26(15(28)20(21,22)23)18(5-6-18)10-25(11)14(27)13-19(17(2,3)4)7-12(19)9-24(13)16(29)30/h11-13H,5-10H2,1-4H3,(H,29,30)/t11-,12-,13+,19+/m0/s1
InChIKeyOBLUGXQSQWGEOS-GNWWPAOBSA-N
XLogP2.56
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 87252827) is (1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is C[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@H]1N(C(=O)O)C[C@@H]2C[C@@]21C(C)(C)C.
What is the InChIKey of (1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is OBLUGXQSQWGEOS-GNWWPAOBSA-N. The full InChI is InChI=1S/C20H28F3N3O4/c1-11-8-26(15(28)20(21,22)23)18(5-6-18)10-25(11)14(27)13-19(17(2,3)4)7-12(19)9-24(13)16(29)30/h11-13H,5-10H2,1-4H3,(H,29,30)/t11-,12-,13+,19+/m0/s1.
What are the key properties of (1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 431.46 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-1-tert-butyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 87252827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).