tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate

C20H28F3N3O4 — CID 146866067

IUPACtert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](C(=O)N2CCN3C(=O)C=C(C(F)(F)F)CC3C2)C1
InChIInChI=1S/C20H28F3N3O4/c1-19(2,3)30-18(29)24-14-5-4-12(8-14)17(28)25-6-7-26-15(11-25)9-13(10-16(26)27)20(21,22)23/h10,12,14-15H,4-9,11H2,1-3H3,(H,24,29)/t12-,14+,15?/m0/s1
InChIKeySMBPTPQQKWXDDP-DJIKBVBFSA-N
MW431.46 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate

tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate (PubChem CID 146866067) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate
PubChem CID146866067
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Nametert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](C(=O)N2CCN3C(=O)C=C(C(F)(F)F)CC3C2)C1
InChIInChI=1S/C20H28F3N3O4/c1-19(2,3)30-18(29)24-14-5-4-12(8-14)17(28)25-6-7-26-15(11-25)9-13(10-16(26)27)20(21,22)23/h10,12,14-15H,4-9,11H2,1-3H3,(H,24,29)/t12-,14+,15?/m0/s1
InChIKeySMBPTPQQKWXDDP-DJIKBVBFSA-N
XLogP2.61
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate (CID 146866067) is tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C(=O)N2CCN3C(=O)C=C(C(F)(F)F)CC3C2)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate?
The InChIKey is SMBPTPQQKWXDDP-DJIKBVBFSA-N. The full InChI is InChI=1S/C20H28F3N3O4/c1-19(2,3)30-18(29)24-14-5-4-12(8-14)17(28)25-6-7-26-15(11-25)9-13(10-16(26)27)20(21,22)23/h10,12,14-15H,4-9,11H2,1-3H3,(H,24,29)/t12-,14+,15?/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate?
tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate has a molecular weight of 431.46 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate is sourced from PubChem (CID 146866067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).